[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate

C137H256O17 — CID 52929976

IUPAC[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-83-88-93-98-112(8)103-116(12)107-120(16)134(145)153-130-127(142)128(151-132(143)118(14)105-114(10)101-110(6)96-91-86-82-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)122(108-138)148-136(130)154-137-131(150-124(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(152-133(144)119(15)106-115(11)102-111(7)97-92-87-81-76-71-67-56-51-46-41-36-31-26-21-4)126(141)123(149-137)109-147-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121-,122?,123?,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1
InChIKeyNRMLPKHIFUOBEU-WKXWYZSLSA-N
MW2175.54 g/mol
LogP39.32
Rot. Bonds109

About [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52929976) has the molecular formula C137H256O17 and a molecular weight of 2175.54 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
PubChem CID52929976
Molecular FormulaC137H256O17
Molecular Weight2175.54 g/mol
Exact Mass2173.92
IUPAC Name[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-83-88-93-98-112(8)103-116(12)107-120(16)134(145)153-130-127(142)128(151-132(143)118(14)105-114(10)101-110(6)96-91-86-82-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)122(108-138)148-136(130)154-137-131(150-124(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(152-133(144)119(15)106-115(11)102-111(7)97-92-87-81-76-71-67-56-51-46-41-36-31-26-21-4)126(141)123(149-137)109-147-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121-,122?,123?,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1
InChIKeyNRMLPKHIFUOBEU-WKXWYZSLSA-N
XLogP39.32
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds109
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.54
LogP ≤ 539.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52929969
[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930226
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930971
[(2R,3S,5S)-4-hydroxy-2-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930850
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930834
[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930716
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-3-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930339
[(2R,3S,5S)-4-hydroxy-2-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930600
[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930967
[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]oxan-4-yl] (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
CID 52930215
[(2R,3R,5R)-5-hydroxy-2-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930980
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate
CID 52930105

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The IUPAC name of [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (CID 52929976) is [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.
What is the SMILES notation for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The canonical SMILES for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
The InChIKey is NRMLPKHIFUOBEU-WKXWYZSLSA-N. The full InChI is InChI=1S/C137H256O17/c1-18-23-28-33-38-43-48-53-57-60-62-65-69-73-78-83-88-93-98-112(8)103-116(12)107-120(16)134(145)153-130-127(142)128(151-132(143)118(14)105-114(10)101-110(6)96-91-86-82-77-72-68-64-61-58-54-49-44-39-34-29-24-19-2)122(108-138)148-136(130)154-137-131(150-124(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(152-133(144)119(15)106-115(11)102-111(7)97-92-87-81-76-71-67-56-51-46-41-36-31-26-21-4)126(141)123(149-137)109-147-135(146)121(17)125(140)117(13)104-113(9)99-94-89-84-79-74-70-63-59-55-50-45-40-35-30-25-20-3/h105-107,110-117,121-123,125-131,136-138,140-142H,18-104,108-109H2,1-17H3/b118-105+,119-106+,120-107+/t110-,111-,112-,113-,114-,115-,116-,117-,121-,122?,123?,125-,126+,127?,128+,129?,130-,131+,136+,137+/m0/s1.
What are the key properties of [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate?
[(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate has a molecular weight of 2175.54 g/mol, XLogP of 39.32, 109 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate is sourced from PubChem (CID 52929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).