[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate

C221H316O55 — CID 158493925

IUPAC[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate
SMILESCCC(CO)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.CCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1.CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC.O=C(OCC(OC(=O)C1CCCCC1)C(OC(=O)C1CCCCC1)C(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H62O10.C40H32O10.C33H62O6.C27H44O6.C22H36O6.C22H24O6.C20H34O5.C17H22O6/c2*41-36(28-16-6-1-7-17-28)46-26-33(48-38(43)30-20-10-3-11-21-30)35(50-40(45)32-24-14-5-15-25-32)34(49-39(44)31-22-12-4-13-23-31)27-47-37(42)29-18-8-2-9-19-29;1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3;1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;2*1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19;1-2-20(13-21,14-24-18(22)16-9-5-3-6-10-16)15-25-19(23)17-11-7-4-8-12-17;1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h28-35H,1-27H2;1-25,33-35H,26-27H2;5-29H2,1-4H3;21-23H,2-20H2,1H3;18-19H,3-16H2,1-2H3;4-13H,3,14-16H2,1-2H3;16-17,21H,2-15H2,1H3;5-9H,4,10-12H2,1-3H3
InChIKeyHJATUJBPLZBPSY-UHFFFAOYSA-N
MW3852.90 g/mol
LogP42.95
Rot. Bonds100

About [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate

[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate (PubChem CID 158493925) has the molecular formula C221H316O55 and a molecular weight of 3852.90 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate
PubChem CID158493925
Molecular FormulaC221H316O55
Molecular Weight3852.90 g/mol
Exact Mass3850.19
IUPAC Name[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate
SMILESCCC(CO)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.CCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1.CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC.O=C(OCC(OC(=O)C1CCCCC1)C(OC(=O)C1CCCCC1)C(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H62O10.C40H32O10.C33H62O6.C27H44O6.C22H36O6.C22H24O6.C20H34O5.C17H22O6/c2*41-36(28-16-6-1-7-17-28)46-26-33(48-38(43)30-20-10-3-11-21-30)35(50-40(45)32-24-14-5-15-25-32)34(49-39(44)31-22-12-4-13-23-31)27-47-37(42)29-18-8-2-9-19-29;1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3;1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;2*1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19;1-2-20(13-21,14-24-18(22)16-9-5-3-6-10-16)15-25-19(23)17-11-7-4-8-12-17;1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h28-35H,1-27H2;1-25,33-35H,26-27H2;5-29H2,1-4H3;21-23H,2-20H2,1H3;18-19H,3-16H2,1-2H3;4-13H,3,14-16H2,1-2H3;16-17,21H,2-15H2,1H3;5-9H,4,10-12H2,1-3H3
InChIKeyHJATUJBPLZBPSY-UHFFFAOYSA-N
XLogP42.95
TPSA730.33 Ų
H-Bond Donors1
H-Bond Acceptors55
Rotatable Bonds100
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003852.90
LogP ≤ 542.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate with MolForge

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Related Compounds

[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane
CID 158049168
[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2-(cyclohexanecarbonylperoxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane
CID 160773066
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate
CID 159643281
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate?
The IUPAC name of [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate (CID 158493925) is [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate is CCC(CO)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(C)=O)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.CCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1.CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC.O=C(OCC(OC(=O)C1CCCCC1)C(OC(=O)C1CCCCC1)C(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate?
The InChIKey is HJATUJBPLZBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O10.C40H32O10.C33H62O6.C27H44O6.C22H36O6.C22H24O6.C20H34O5.C17H22O6/c2*41-36(28-16-6-1-7-17-28)46-26-33(48-38(43)30-20-10-3-11-21-30)35(50-40(45)32-24-14-5-15-25-32)34(49-39(44)31-22-12-4-13-23-31)27-47-37(42)29-18-8-2-9-19-29;1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3;1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;2*1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19;1-2-20(13-21,14-24-18(22)16-9-5-3-6-10-16)15-25-19(23)17-11-7-4-8-12-17;1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h28-35H,1-27H2;1-25,33-35H,26-27H2;5-29H2,1-4H3;21-23H,2-20H2,1H3;18-19H,3-16H2,1-2H3;4-13H,3,14-16H2,1-2H3;16-17,21H,2-15H2,1H3;5-9H,4,10-12H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate?
[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate has a molecular weight of 3852.90 g/mol, XLogP of 42.95, 100 rotatable bonds, 1 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate is sourced from PubChem (CID 158493925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).