4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide

C137H143N37O12 — CID 159042048

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 159042048) has the molecular formula C137H143N37O12 and a molecular weight of 2499.90 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 159042048
• Molecular Formula: C137H143N37O12
• Molecular Weight: 2499.90 g/mol
• Exact Mass: 2498.17
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: C=C1CCC(N2Cc3c(CCCCn4cnc(NC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCn4cnc(CNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCn4cnc(CNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/2C46H48N12O4.C45H47N13O4/c1-6-58-38(19-35(54-58)29-13-14-29)51-42-40-33-17-24(2)32(39-26(4)55-62-27(39)5)18-36(33)50-41(40)52-43(53-42)45(60)47-20-30-21-56(23-48-30)16-8-10-28-9-7-11-31-34(28)22-57(46(31)61)37-15-12-25(3)49-44(37)59;1-6-58-38(20-34(54-58)29-14-15-29)51-42-40-32-18-24(2)31(39-26(4)55-62-27(39)5)19-35(32)49-41(40)52-43(53-42)45(60)50-37-22-56(23-47-37)17-8-7-10-28-11-9-12-30-33(28)21-57(46(30)61)36-16-13-25(3)48-44(36)59;1-6-58-37(18-34(54-58)27-11-12-27)51-41-39-31-16-23(2)30(38-25(4)55-62-26(38)5)17-35(31)50-40(39)52-42(53-41)44(60)47-19-28-20-56(22-48-28)15-14-46-33-9-7-8-29-32(33)21-57(45(29)61)36-13-10-24(3)49-43(36)59/h7,9,11,17-19,21,23,29,37H,3,6,8,10,12-16,20,22H2,1-2,4-5H3,(H,47,60)(H,49,59)(H2,50,51,52,53);9,11-12,18-20,22-23,29,36H,3,6-8,10,13-17,21H2,1-2,4-5H3,(H,48,59)(H,50,60)(H2,49,51,52,53);7-9,16-18,20,22,27,36,46H,3,6,10-15,19,21H2,1-2,4-5H3,(H,47,60)(H,49,59)(H2,50,51,52,53)
• InChIKey: JWELAKVHDRJIQD-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 593.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 39
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2499.90
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?

The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 159042048) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide.

What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?

The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide is C=C1CCC(N2Cc3c(CCCCn4cnc(NC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCn4cnc(CNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCn4cnc(CNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is JWELAKVHDRJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H48N12O4.C45H47N13O4/c1-6-58-38(19-35(54-58)29-13-14-29)51-42-40-33-17-24(2)32(39-26(4)55-62-27(39)5)18-36(33)50-41(40)52-43(53-42)45(60)47-20-30-21-56(23-48-30)16-8-10-28-9-7-11-31-34(28)22-57(46(31)61)37-15-12-25(3)49-44(37)59;1-6-58-38(20-34(54-58)29-14-15-29)51-42-40-32-18-24(2)31(39-26(4)55-62-27(39)5)19-35(32)49-41(40)52-43(53-42)45(60)50-37-22-56(23-47-37)17-8-7-10-28-11-9-12-30-33(28)21-57(46(30)61)36-16-13-25(3)48-44(36)59;1-6-58-37(18-34(54-58)27-11-12-27)51-41-39-31-16-23(2)30(38-25(4)55-62-26(38)5)17-35(31)50-40(39)52-42(53-41)44(60)47-19-28-20-56(22-48-28)15-14-46-33-9-7-8-29-32(33)21-57(45(29)61)36-13-10-24(3)49-43(36)59/h7,9,11,17-19,21,23,29,37H,3,6,8,10,12-16,20,22H2,1-2,4-5H3,(H,47,60)(H,49,59)(H2,50,51,52,53);9,11-12,18-20,22-23,29,36H,3,6-8,10,13-17,21H2,1-2,4-5H3,(H,48,59)(H,50,60)(H2,49,51,52,53);7-9,16-18,20,22,27,36,46H,3,6,10-15,19,21H2,1-2,4-5H3,(H,47,60)(H,49,59)(H2,50,51,52,53).

What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 2499.90 g/mol, XLogP of 21.30, 39 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[[1-[3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]imidazol-4-yl]methyl]-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 159042048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).