(5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C152H155BrF4N24O12S7 — CID 159165387

About (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159165387) has the molecular formula C152H155BrF4N24O12S7 and a molecular weight of 2890.43 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159165387
• Molecular Formula: C152H155BrF4N24O12S7
• Molecular Weight: 2890.43 g/mol
• Exact Mass: 2886.94
• IUPAC Name: (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.Cc1cc(CNC2CCC(Nc3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c2ccccc2n1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5cc(F)ccc5n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5ccccc5c4Br)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ncccc4C(F)(F)F)CC3)n2)S1
• InChI: InChI=1S/C27H26BrN3O2S.C27H28N4O2S2.C26H25FN4O2S.C25H26N6O2S.C24H27N3O2S.C23H23F3N4O2S/c28-27-19(8-7-18-3-1-2-4-22(18)27)16-30-20-9-5-17(6-10-20)13-25-29-12-11-21(31-25)14-24-23(32)15-26(33)34-24;1-17(22-3-2-4-23(31-22)19-10-12-34-16-19)29-20-7-5-18(6-8-20)13-26-28-11-9-21(30-26)14-25-24(32)15-27(33)35-25;27-18-4-8-22-17(12-18)3-7-21(30-22)15-29-19-5-1-16(2-6-19)11-25-28-10-9-20(31-25)13-24-23(32)14-26(33)34-24;1-15-12-16(20-4-2-3-5-21(20)28-15)14-27-17-6-8-18(9-7-17)29-24-26-11-10-19(30-24)13-22-23(32)31-25(33)34-22;28-21-16-24(29)30-22(21)15-20-11-13-26-23(27-20)14-18-6-8-19(9-7-18)25-12-10-17-4-2-1-3-5-17;24-23(25,26)17-2-1-8-27-18(17)13-29-15-5-3-14(4-6-15)10-21-28-9-7-16(30-21)11-20-19(31)12-22(32)33-20/h1-4,7-8,11-12,14,17,20,30H,5-6,9-10,13,15-16H2;2-4,9-12,14,16-18,20,29H,5-8,13,15H2,1H3;3-4,7-10,12-13,16,19,29H,1-2,5-6,11,14-15H2;2-5,10-13,17-18,27H,6-9,14H2,1H3,(H,26,29,30)(H,31,32,33);1-5,11,13,15,18-19,25H,6-10,12,14,16H2;1-2,7-9,11,14-15,29H,3-6,10,12-13H2/b24-14-;25-14-;24-13-;22-13-;22-15-;20-11-
• InChIKey: KKZQVURSSWIBIT-ZKICLCDZSA-N
• XLogP: 28.62
• TPSA: 507.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 38
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2890.43
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159165387) is (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CC(NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.Cc1cc(CNC2CCC(Nc3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c2ccccc2n1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5cc(F)ccc5n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5ccccc5c4Br)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ncccc4C(F)(F)F)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is KKZQVURSSWIBIT-ZKICLCDZSA-N. The full InChI is InChI=1S/C27H26BrN3O2S.C27H28N4O2S2.C26H25FN4O2S.C25H26N6O2S.C24H27N3O2S.C23H23F3N4O2S/c28-27-19(8-7-18-3-1-2-4-22(18)27)16-30-20-9-5-17(6-10-20)13-25-29-12-11-21(31-25)14-24-23(32)15-26(33)34-24;1-17(22-3-2-4-23(31-22)19-10-12-34-16-19)29-20-7-5-18(6-8-20)13-26-28-11-9-21(30-26)14-25-24(32)15-27(33)35-25;27-18-4-8-22-17(12-18)3-7-21(30-22)15-29-19-5-1-16(2-6-19)11-25-28-10-9-20(31-25)13-24-23(32)14-26(33)34-24;1-15-12-16(20-4-2-3-5-21(20)28-15)14-27-17-6-8-18(9-7-17)29-24-26-11-10-19(30-24)13-22-23(32)31-25(33)34-22;28-21-16-24(29)30-22(21)15-20-11-13-26-23(27-20)14-18-6-8-19(9-7-18)25-12-10-17-4-2-1-3-5-17;24-23(25,26)17-2-1-8-27-18(17)13-29-15-5-3-14(4-6-15)10-21-28-9-7-16(30-21)11-20-19(31)12-22(32)33-20/h1-4,7-8,11-12,14,17,20,30H,5-6,9-10,13,15-16H2;2-4,9-12,14,16-18,20,29H,5-8,13,15H2,1H3;3-4,7-10,12-13,16,19,29H,1-2,5-6,11,14-15H2;2-5,10-13,17-18,27H,6-9,14H2,1H3,(H,26,29,30)(H,31,32,33);1-5,11,13,15,18-19,25H,6-10,12,14,16H2;1-2,7-9,11,14-15,29H,3-6,10,12-13H2/b24-14-;25-14-;24-13-;22-13-;22-15-;20-11-.

What are the key properties of (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2890.43 g/mol, XLogP of 28.62, 38 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[(1-bromonaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoroquinolin-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methylquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(trifluoromethyl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159165387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).