2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C126H76BrF7N10O27S6 — CID 158018352

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(/C=C/c2ccccc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(C)c1
InChIInChI=1S/C22H15F2NO4S.C22H14N2O4S.C22H15NO4S.C21H12N2O6S.C20H11F3N2O5S.C19H9BrF2N2O4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-12-9-13(23-2)7-8-14(12)15-11-29-19(20(15)22(26)27)10-17(25)21-24-16-5-3-4-6-18(16)28-21;24-17(21-23-16-8-4-5-9-18(16)27-21)12-19-20(22(25)26)15(13-28-19)11-10-14-6-2-1-3-7-14;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;21-20(22,23)30-11-7-5-10(6-8-11)12-9-31-18(15(12)19(27)28)25-16(26)17-24-13-3-1-2-4-14(13)29-17;20-10-6-5-8(14(21)15(10)22)9-7-29-18(13(9)19(26)27)24-16(25)17-23-11-3-1-2-4-12(11)28-17/h3-7,9H,8H2,1-2H3,(H,27,28);3-9,11H,10H2,1H3,(H,26,27);1-11,13H,12H2,(H,25,26);1-9,24H,(H,23,25)(H,26,27);1-9H,(H,25,26)(H,27,28);1-7H,(H,24,25)(H,26,27)/b;;11-10+;;;
InChIKeyFFTHHGWZEUKYPZ-KJUJDHFMSA-N
MW2567.33 g/mol
LogP32.21
Rot. Bonds29

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 158018352) has the molecular formula C126H76BrF7N10O27S6 and a molecular weight of 2567.33 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID158018352
Molecular FormulaC126H76BrF7N10O27S6
Molecular Weight2567.33 g/mol
Exact Mass2564.23
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(/C=C/c2ccccc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(C)c1
InChIInChI=1S/C22H15F2NO4S.C22H14N2O4S.C22H15NO4S.C21H12N2O6S.C20H11F3N2O5S.C19H9BrF2N2O4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-12-9-13(23-2)7-8-14(12)15-11-29-19(20(15)22(26)27)10-17(25)21-24-16-5-3-4-6-18(16)28-21;24-17(21-23-16-8-4-5-9-18(16)27-21)12-19-20(22(25)26)15(13-28-19)11-10-14-6-2-1-3-7-14;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;21-20(22,23)30-11-7-5-10(6-8-11)12-9-31-18(15(12)19(27)28)25-16(26)17-24-13-3-1-2-4-14(13)29-17;20-10-6-5-8(14(21)15(10)22)9-7-29-18(13(9)19(26)27)24-16(25)17-23-11-3-1-2-4-12(11)28-17/h3-7,9H,8H2,1-2H3,(H,27,28);3-9,11H,10H2,1H3,(H,26,27);1-11,13H,12H2,(H,25,26);1-9,24H,(H,23,25)(H,26,27);1-9H,(H,25,26)(H,27,28);1-7H,(H,24,25)(H,26,27)/b;;11-10+;;;
InChIKeyFFTHHGWZEUKYPZ-KJUJDHFMSA-N
XLogP32.21
TPSA565.45 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002567.33
LogP ≤ 532.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 158018352) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc2nc(C(=O)Cc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)oc2c1.O=C(Cc1scc(/C=C/c2ccccc2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2cc3cccc(O)c3o2)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.O=C(Nc1scc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)O)c1nc2ccccc2o1.[C-]#[N+]c1ccc(-c2csc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(C)c1.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is FFTHHGWZEUKYPZ-KJUJDHFMSA-N. The full InChI is InChI=1S/C22H15F2NO4S.C22H14N2O4S.C22H15NO4S.C21H12N2O6S.C20H11F3N2O5S.C19H9BrF2N2O4S/c1-10-3-6-14-16(7-10)29-21(25-14)15(26)8-17-18(22(27)28)13(9-30-17)12-5-4-11(2)19(23)20(12)24;1-12-9-13(23-2)7-8-14(12)15-11-29-19(20(15)22(26)27)10-17(25)21-24-16-5-3-4-6-18(16)28-21;24-17(21-23-16-8-4-5-9-18(16)27-21)12-19-20(22(25)26)15(13-28-19)11-10-14-6-2-1-3-7-14;24-13-6-3-4-10-8-15(28-17(10)13)11-9-30-20(16(11)21(26)27)23-18(25)19-22-12-5-1-2-7-14(12)29-19;21-20(22,23)30-11-7-5-10(6-8-11)12-9-31-18(15(12)19(27)28)25-16(26)17-24-13-3-1-2-4-14(13)29-17;20-10-6-5-8(14(21)15(10)22)9-7-29-18(13(9)19(26)27)24-16(25)17-23-11-3-1-2-4-12(11)28-17/h3-7,9H,8H2,1-2H3,(H,27,28);3-9,11H,10H2,1H3,(H,26,27);1-11,13H,12H2,(H,25,26);1-9,24H,(H,23,25)(H,26,27);1-9H,(H,25,26)(H,27,28);1-7H,(H,24,25)(H,26,27)/b;;11-10+;;;.
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 2567.33 g/mol, XLogP of 32.21, 29 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-isocyano-2-methylphenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[(E)-2-phenylethenyl]thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[2-(6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 158018352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).