[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C69H88N4O23 — CID 166849163

IUPAC[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCOc1cc(C(C)OC(=O)O[C@@H](C(=O)O[C@H]2CC3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C69H88N4O23/c1-39-49(37-69(84)59(94-60(79)43-26-18-15-19-27-43)57-67(9,58(78)55(77)53(39)66(69,7)8)50(75)36-51-68(57,38-89-51)95-41(3)74)92-61(80)56(54(42-24-16-14-17-25-42)72-63(82)96-65(4,5)6)93-64(83)90-40(2)45-34-47(87-10)48(35-46(45)73(85)86)88-33-22-30-52(76)70-31-23-32-71-62(81)91-44-28-20-12-11-13-21-29-44/h11-12,14-19,24-27,34-35,40,44,49-51,54-57,59,75,77,84H,13,20-23,28-33,36-38H2,1-10H3,(H,70,76)(H,71,81)(H,72,82)/b12-11-/t40?,44?,49-,50-,51+,54-,55+,56+,57-,59-,67+,68-,69?/m0/s1
InChIKeyBRVHSWPCRNISMI-BBPCUPDFSA-N
MW1341.47 g/mol
LogP8.38
Rot. Bonds23

About [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 166849163) has the molecular formula C69H88N4O23 and a molecular weight of 1341.47 g/mol. Its IUPAC name is [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID166849163
Molecular FormulaC69H88N4O23
Molecular Weight1341.47 g/mol
Exact Mass1340.58
IUPAC Name[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCOc1cc(C(C)OC(=O)O[C@@H](C(=O)O[C@H]2CC3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C69H88N4O23/c1-39-49(37-69(84)59(94-60(79)43-26-18-15-19-27-43)57-67(9,58(78)55(77)53(39)66(69,7)8)50(75)36-51-68(57,38-89-51)95-41(3)74)92-61(80)56(54(42-24-16-14-17-25-42)72-63(82)96-65(4,5)6)93-64(83)90-40(2)45-34-47(87-10)48(35-46(45)73(85)86)88-33-22-30-52(76)70-31-23-32-71-62(81)91-44-28-20-12-11-13-21-29-44/h11-12,14-19,24-27,34-35,40,44,49-51,54-57,59,75,77,84H,13,20-23,28-33,36-38H2,1-10H3,(H,70,76)(H,71,81)(H,72,82)/b12-11-/t40?,44?,49-,50-,51+,54-,55+,56+,57-,59-,67+,68-,69?/m0/s1
InChIKeyBRVHSWPCRNISMI-BBPCUPDFSA-N
XLogP8.38
TPSA368.78 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001341.47
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298424
[(1S,2R,4R,7R,9S,10S,12R,15R)-4-acetyloxy-15-[(2S,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 140512016
[(1S,2S,4S,9S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89429244
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156666934
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174167663
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nonanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161248148
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[(2S)-2-aminopropanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11804160
[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-[(3E)-3-hydrazinylidenecyclopentanecarbonyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156666925
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxohexanoyloxy)-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157430994
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] quinoline-3-carboxylate
CID 90681192
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-decanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-hexanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-propanoyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298422
4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate
CID 10510443

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 166849163) is [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COc1cc(C(C)OC(=O)O[C@@H](C(=O)O[C@H]2CC3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCCNC(=O)OC1CC/C=C\CCC1.
What is the InChIKey of [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is BRVHSWPCRNISMI-BBPCUPDFSA-N. The full InChI is InChI=1S/C69H88N4O23/c1-39-49(37-69(84)59(94-60(79)43-26-18-15-19-27-43)57-67(9,58(78)55(77)53(39)66(69,7)8)50(75)36-51-68(57,38-89-51)95-41(3)74)92-61(80)56(54(42-24-16-14-17-25-42)72-63(82)96-65(4,5)6)93-64(83)90-40(2)45-34-47(87-10)48(35-46(45)73(85)86)88-33-22-30-52(76)70-31-23-32-71-62(81)91-44-28-20-12-11-13-21-29-44/h11-12,14-19,24-27,34-35,40,44,49-51,54-57,59,75,77,84H,13,20-23,28-33,36-38H2,1-10H3,(H,70,76)(H,71,81)(H,72,82)/b12-11-/t40?,44?,49-,50-,51+,54-,55+,56+,57-,59-,67+,68-,69?/m0/s1.
What are the key properties of [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1341.47 g/mol, XLogP of 8.38, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[1-[4-[4-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 166849163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).