2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine

C175H253F6N11O12 — CID 159118112

IUPAC2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine
SMILESCC(C)(C)c1ccc(F)cc1OC1CCN(C2COC2)CC1.CC(C)(C)c1ccc(F)cc1OC1CCNCC1.CC(C)(C)c1ccc(F)cc1OCCc1ccccn1.CC(C)(C)c1ccc(F)cc1O[C@@H]1CCNC1.CC(C)(C)c1ccccc1CN1CCC(O)C1.CC(C)(C)c1ccccc1OC1CCNC1.CC(C)(C)c1ccccc1OCC1CCCOC1.CC(C)N1CCC(Oc2ccccc2C(C)(C)C)CC1.CC(C)c1ccc(F)cc1OCCc1cccnc1.CN1CCC(Oc2cc(F)ccc2C(C)(C)C)CC1.CN1CCN(Cc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C18H26FNO2.C18H29NO.C17H20FNO.C16H24FNO.C16H18FNO.C16H26N2.C16H24O2.C15H22FNO.C15H23NO.C14H20FNO.C14H21NO/c1-18(2,3)16-5-4-13(19)10-17(16)22-15-6-8-20(9-7-15)14-11-21-12-14;1-14(2)19-12-10-15(11-13-19)20-17-9-7-6-8-16(17)18(3,4)5;1-17(2,3)15-8-7-13(18)12-16(15)20-11-9-14-6-4-5-10-19-14;1-16(2,3)14-6-5-12(17)11-15(14)19-13-7-9-18(4)10-8-13;1-12(2)15-6-5-14(17)10-16(15)19-9-7-13-4-3-8-18-11-13;1-16(2,3)15-8-6-5-7-14(15)13-18-11-9-17(4)10-12-18;1-16(2,3)14-8-4-5-9-15(14)18-12-13-7-6-10-17-11-13;1-15(2,3)13-5-4-11(16)10-14(13)18-12-6-8-17-9-7-12;1-15(2,3)14-7-5-4-6-12(14)10-16-9-8-13(17)11-16;1-14(2,3)12-5-4-10(15)8-13(12)17-11-6-7-16-9-11;1-14(2,3)12-6-4-5-7-13(12)16-11-8-9-15-10-11/h4-5,10,14-15H,6-9,11-12H2,1-3H3;6-9,14-15H,10-13H2,1-5H3;4-8,10,12H,9,11H2,1-3H3;5-6,11,13H,7-10H2,1-4H3;3-6,8,10-12H,7,9H2,1-2H3;5-8H,9-13H2,1-4H3;4-5,8-9,13H,6-7,10-12H2,1-3H3;4-5,10,12,17H,6-9H2,1-3H3;4-7,13,17H,8-11H2,1-3H3;4-5,8,11,16H,6-7,9H2,1-3H3;4-7,11,15H,8-10H2,1-3H3/t;;;;;;;;;11-;/m.........1./s1
InChIKeyKFIMNVCXXUENOY-IJDYGWSPSA-N
MW2817.00 g/mol
LogP37.22
Rot. Bonds30

About 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine

2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine (PubChem CID 159118112) has the molecular formula C175H253F6N11O12 and a molecular weight of 2817.00 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine
PubChem CID159118112
Molecular FormulaC175H253F6N11O12
Molecular Weight2817.00 g/mol
Exact Mass2814.94
IUPAC Name2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine
SMILESCC(C)(C)c1ccc(F)cc1OC1CCN(C2COC2)CC1.CC(C)(C)c1ccc(F)cc1OC1CCNCC1.CC(C)(C)c1ccc(F)cc1OCCc1ccccn1.CC(C)(C)c1ccc(F)cc1O[C@@H]1CCNC1.CC(C)(C)c1ccccc1CN1CCC(O)C1.CC(C)(C)c1ccccc1OC1CCNC1.CC(C)(C)c1ccccc1OCC1CCCOC1.CC(C)N1CCC(Oc2ccccc2C(C)(C)C)CC1.CC(C)c1ccc(F)cc1OCCc1cccnc1.CN1CCC(Oc2cc(F)ccc2C(C)(C)C)CC1.CN1CCN(Cc2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C18H26FNO2.C18H29NO.C17H20FNO.C16H24FNO.C16H18FNO.C16H26N2.C16H24O2.C15H22FNO.C15H23NO.C14H20FNO.C14H21NO/c1-18(2,3)16-5-4-13(19)10-17(16)22-15-6-8-20(9-7-15)14-11-21-12-14;1-14(2)19-12-10-15(11-13-19)20-17-9-7-6-8-16(17)18(3,4)5;1-17(2,3)15-8-7-13(18)12-16(15)20-11-9-14-6-4-5-10-19-14;1-16(2,3)14-6-5-12(17)11-15(14)19-13-7-9-18(4)10-8-13;1-12(2)15-6-5-14(17)10-16(15)19-9-7-13-4-3-8-18-11-13;1-16(2,3)15-8-6-5-7-14(15)13-18-11-9-17(4)10-12-18;1-16(2,3)14-8-4-5-9-15(14)18-12-13-7-6-10-17-11-13;1-15(2,3)13-5-4-11(16)10-14(13)18-12-6-8-17-9-7-12;1-15(2,3)14-7-5-4-6-12(14)10-16-9-8-13(17)11-16;1-14(2,3)12-5-4-10(15)8-13(12)17-11-6-7-16-9-11;1-14(2,3)12-6-4-5-7-13(12)16-11-8-9-15-10-11/h4-5,10,14-15H,6-9,11-12H2,1-3H3;6-9,14-15H,10-13H2,1-5H3;4-8,10,12H,9,11H2,1-3H3;5-6,11,13H,7-10H2,1-4H3;3-6,8,10-12H,7,9H2,1-2H3;5-8H,9-13H2,1-4H3;4-5,8-9,13H,6-7,10-12H2,1-3H3;4-5,10,12,17H,6-9H2,1-3H3;4-7,13,17H,8-11H2,1-3H3;4-5,8,11,16H,6-7,9H2,1-3H3;4-7,11,15H,8-10H2,1-3H3/t;;;;;;;;;11-;/m.........1./s1
InChIKeyKFIMNVCXXUENOY-IJDYGWSPSA-N
XLogP37.22
TPSA203.07 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002817.00
LogP ≤ 537.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine?
The IUPAC name of 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine (CID 159118112) is 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine.
What is the SMILES notation for 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine?
The canonical SMILES for 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine is CC(C)(C)c1ccc(F)cc1OC1CCN(C2COC2)CC1.CC(C)(C)c1ccc(F)cc1OC1CCNCC1.CC(C)(C)c1ccc(F)cc1OCCc1ccccn1.CC(C)(C)c1ccc(F)cc1O[C@@H]1CCNC1.CC(C)(C)c1ccccc1CN1CCC(O)C1.CC(C)(C)c1ccccc1OC1CCNC1.CC(C)(C)c1ccccc1OCC1CCCOC1.CC(C)N1CCC(Oc2ccccc2C(C)(C)C)CC1.CC(C)c1ccc(F)cc1OCCc1cccnc1.CN1CCC(Oc2cc(F)ccc2C(C)(C)C)CC1.CN1CCN(Cc2ccccc2C(C)(C)C)CC1.
What is the InChIKey of 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine?
The InChIKey is KFIMNVCXXUENOY-IJDYGWSPSA-N. The full InChI is InChI=1S/C18H26FNO2.C18H29NO.C17H20FNO.C16H24FNO.C16H18FNO.C16H26N2.C16H24O2.C15H22FNO.C15H23NO.C14H20FNO.C14H21NO/c1-18(2,3)16-5-4-13(19)10-17(16)22-15-6-8-20(9-7-15)14-11-21-12-14;1-14(2)19-12-10-15(11-13-19)20-17-9-7-6-8-16(17)18(3,4)5;1-17(2,3)15-8-7-13(18)12-16(15)20-11-9-14-6-4-5-10-19-14;1-16(2,3)14-6-5-12(17)11-15(14)19-13-7-9-18(4)10-8-13;1-12(2)15-6-5-14(17)10-16(15)19-9-7-13-4-3-8-18-11-13;1-16(2,3)15-8-6-5-7-14(15)13-18-11-9-17(4)10-12-18;1-16(2,3)14-8-4-5-9-15(14)18-12-13-7-6-10-17-11-13;1-15(2,3)13-5-4-11(16)10-14(13)18-12-6-8-17-9-7-12;1-15(2,3)14-7-5-4-6-12(14)10-16-9-8-13(17)11-16;1-14(2,3)12-5-4-10(15)8-13(12)17-11-6-7-16-9-11;1-14(2,3)12-6-4-5-7-13(12)16-11-8-9-15-10-11/h4-5,10,14-15H,6-9,11-12H2,1-3H3;6-9,14-15H,10-13H2,1-5H3;4-8,10,12H,9,11H2,1-3H3;5-6,11,13H,7-10H2,1-4H3;3-6,8,10-12H,7,9H2,1-2H3;5-8H,9-13H2,1-4H3;4-5,8-9,13H,6-7,10-12H2,1-3H3;4-5,10,12,17H,6-9H2,1-3H3;4-7,13,17H,8-11H2,1-3H3;4-5,8,11,16H,6-7,9H2,1-3H3;4-7,11,15H,8-10H2,1-3H3/t;;;;;;;;;11-;/m.........1./s1.
What are the key properties of 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine?
2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine has a molecular weight of 2817.00 g/mol, XLogP of 37.22, 30 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]pyridine;4-(2-tert-butyl-5-fluorophenoxy)-1-methylpiperidine;4-(2-tert-butyl-5-fluorophenoxy)-1-(oxetan-3-yl)piperidine;4-(2-tert-butyl-5-fluorophenoxy)piperidine;(3R)-3-(2-tert-butyl-5-fluorophenoxy)pyrrolidine;3-[(2-tert-butylphenoxy)methyl]oxane;4-(2-tert-butylphenoxy)-1-propan-2-ylpiperidine;3-(2-tert-butylphenoxy)pyrrolidine;1-[(2-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(2-tert-butylphenyl)methyl]pyrrolidin-3-ol;3-[2-(5-fluoro-2-propan-2-ylphenoxy)ethyl]pyridine is sourced from PubChem (CID 159118112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).