1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide

C141H254N30O11S4 — CID 165049700

IUPAC1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
SMILESCCCCCC(=O)C(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1
InChIInChI=1S/C21H36N4O2.C21H38N4O.C20H37N5O.C20H36N4O3S.C20H36N4O2S.C20H36N4OS.C19H35N5OS/c1-2-3-12-15-19(26)21(27)22-17-14-11-9-7-5-4-6-8-10-13-16-20-23-18-24-25-20;1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20;1-2-3-13-16-21-20(26)22-17-14-11-9-7-5-4-6-8-10-12-15-19-23-18-24-25-19;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-28(26,27)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-27(26)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-26-20-23-16-17-24-20;1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h5,7,18H,2-4,6,8-17H2,1H3,(H,22,27)(H,23,24,25);6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25);5,7,18H,2-4,6,8-17H2,1H3,(H2,21,22,26)(H,23,24,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b7-5-;8-6-;7-5-;4*5-4-
InChIKeyPLSJVLJTMMTJNJ-RLOOZXIGSA-N
MW2674.05 g/mol
LogP32.12
Rot. Bonds114

About 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide

1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide (PubChem CID 165049700) has the molecular formula C141H254N30O11S4 and a molecular weight of 2674.05 g/mol. Its IUPAC name is 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide.

Molecular Properties

Compound Name1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
PubChem CID165049700
Molecular FormulaC141H254N30O11S4
Molecular Weight2674.05 g/mol
Exact Mass2671.91
IUPAC Name1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide
SMILESCCCCCC(=O)C(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1
InChIInChI=1S/C21H36N4O2.C21H38N4O.C20H37N5O.C20H36N4O3S.C20H36N4O2S.C20H36N4OS.C19H35N5OS/c1-2-3-12-15-19(26)21(27)22-17-14-11-9-7-5-4-6-8-10-13-16-20-23-18-24-25-20;1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20;1-2-3-13-16-21-20(26)22-17-14-11-9-7-5-4-6-8-10-12-15-19-23-18-24-25-19;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-28(26,27)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-27(26)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-26-20-23-16-17-24-20;1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h5,7,18H,2-4,6,8-17H2,1H3,(H,22,27)(H,23,24,25);6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25);5,7,18H,2-4,6,8-17H2,1H3,(H2,21,22,26)(H,23,24,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b7-5-;8-6-;7-5-;4*5-4-
InChIKeyPLSJVLJTMMTJNJ-RLOOZXIGSA-N
XLogP32.12
TPSA584.45 Ų
H-Bond Donors19
H-Bond Acceptors24
Rotatable Bonds114
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002674.05
LogP ≤ 532.12
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide with MolForge

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Launch Full Analysis

Related Compounds

1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea
CID 66556451
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
6-acetamido-N-[3-(1H-1,2,4-triazol-5-yl)propyl]hexanamide
CID 64547268
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The IUPAC name of 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide (CID 165049700) is 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide.
What is the SMILES notation for 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The canonical SMILES for 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide is CCCCCC(=O)C(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCCC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCCc1ncn[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)c1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncc[nH]1.CCCCCNC(=O)NCCCC/C=C\CCCCCSc1ncn[nH]1.
What is the InChIKey of 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
The InChIKey is PLSJVLJTMMTJNJ-RLOOZXIGSA-N. The full InChI is InChI=1S/C21H36N4O2.C21H38N4O.C20H37N5O.C20H36N4O3S.C20H36N4O2S.C20H36N4OS.C19H35N5OS/c1-2-3-12-15-19(26)21(27)22-17-14-11-9-7-5-4-6-8-10-13-16-20-23-18-24-25-20;1-2-3-4-14-17-21(26)22-18-15-12-10-8-6-5-7-9-11-13-16-20-23-19-24-25-20;1-2-3-13-16-21-20(26)22-17-14-11-9-7-5-4-6-8-10-12-15-19-23-18-24-25-19;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-28(26,27)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-27(26)20-23-16-17-24-20;1-2-3-11-14-21-19(25)22-15-12-9-7-5-4-6-8-10-13-18-26-20-23-16-17-24-20;1-2-3-11-14-20-18(25)21-15-12-9-7-5-4-6-8-10-13-16-26-19-22-17-23-24-19/h5,7,18H,2-4,6,8-17H2,1H3,(H,22,27)(H,23,24,25);6,8,19H,2-5,7,9-18H2,1H3,(H,22,26)(H,23,24,25);5,7,18H,2-4,6,8-17H2,1H3,(H2,21,22,26)(H,23,24,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,16-17H,2-3,6-15,18H2,1H3,(H,23,24)(H2,21,22,25);4-5,17H,2-3,6-16H2,1H3,(H2,20,21,25)(H,22,23,24)/b7-5-;8-6-;7-5-;4*5-4-.
What are the key properties of 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide?
1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide has a molecular weight of 2674.05 g/mol, XLogP of 32.12, 114 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-11-(1H-imidazol-2-ylsulfanyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfinyl)undec-5-enyl]-3-pentylurea;1-[(Z)-11-(1H-imidazol-2-ylsulfonyl)undec-5-enyl]-3-pentylurea;2-oxo-N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide;1-pentyl-3-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]urea;1-pentyl-3-[(Z)-11-(1H-1,2,4-triazol-5-ylsulfanyl)undec-5-enyl]urea;N-[(Z)-12-(1H-1,2,4-triazol-5-yl)dodec-5-enyl]heptanamide is sourced from PubChem (CID 165049700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).