7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol

C131H142Cl5F15N30O10 — CID 158680459

About 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol

7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol (PubChem CID 158680459) has the molecular formula C131H142Cl5F15N30O10 and a molecular weight of 2759.01 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol
• PubChem CID: 158680459
• Molecular Formula: C131H142Cl5F15N30O10
• Molecular Weight: 2759.01 g/mol
• Exact Mass: 2754.97
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol
• SMILES: CC1CN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC(C)O1.CN1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.FC(F)(F)c1ccc(Nc2nc(OCCN3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.FC(F)(F)c1ccc(Nc2nc(OCCOC3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.OCC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
• InChI: InChI=1S/2C27H30ClF3N6O2.C26H29ClF3N7O.C26H27ClF3N5O3.C25H26ClF3N6O2/c1-17-14-36(15-18(2)39-17)12-13-38-26-34-23-16-37(25-22(28)4-3-10-32-25)11-9-21(23)24(35-26)33-20-7-5-19(6-8-20)27(29,30)31;28-22-2-1-10-32-25(22)37-13-9-21-23(16-37)34-26(39-15-14-36-11-7-18(17-38)8-12-36)35-24(21)33-20-5-3-19(4-6-20)27(29,30)31;1-35-11-13-36(14-12-35)15-16-38-25-33-22-17-37(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30;27-21-2-1-10-31-24(21)35-11-7-20-22(16-35)33-25(38-15-14-37-19-8-12-36-13-9-19)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30;26-20-2-1-8-30-23(20)35-9-7-19-21(16-35)32-24(37-15-12-34-10-13-36-14-11-34)33-22(19)31-18-5-3-17(4-6-18)25(27,28)29/h3-8,10,17-18H,9,11-16H2,1-2H3,(H,33,34,35);1-6,10,18,38H,7-9,11-17H2,(H,33,34,35);2-7,9H,8,10-17H2,1H3,(H,32,33,34);1-6,10,19H,7-9,11-16H2,(H,32,33,34);1-6,8H,7,9-16H2,(H,31,32,33)
• InChIKey: IFBDONKXKNVANV-UHFFFAOYSA-N
• XLogP: 24.73
• TPSA: 389.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2759.01
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?

The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol (CID 158680459) is 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol.

What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?

The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol is CC1CN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC(C)O1.CN1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.FC(F)(F)c1ccc(Nc2nc(OCCN3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.FC(F)(F)c1ccc(Nc2nc(OCCOC3CCOCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.OCC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.

What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?

The InChIKey is IFBDONKXKNVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30ClF3N6O2.C26H29ClF3N7O.C26H27ClF3N5O3.C25H26ClF3N6O2/c1-17-14-36(15-18(2)39-17)12-13-38-26-34-23-16-37(25-22(28)4-3-10-32-25)11-9-21(23)24(35-26)33-20-7-5-19(6-8-20)27(29,30)31;28-22-2-1-10-32-25(22)37-13-9-21-23(16-37)34-26(39-15-14-36-11-7-18(17-38)8-12-36)35-24(21)33-20-5-3-19(4-6-20)27(29,30)31;1-35-11-13-36(14-12-35)15-16-38-25-33-22-17-37(24-21(27)3-2-9-31-24)10-8-20(22)23(34-25)32-19-6-4-18(5-7-19)26(28,29)30;27-21-2-1-10-31-24(21)35-11-7-20-22(16-35)33-25(38-15-14-37-19-8-12-36-13-9-19)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30;26-20-2-1-8-30-23(20)35-9-7-19-21(16-35)32-24(37-15-12-34-10-13-36-14-11-34)33-22(19)31-18-5-3-17(4-6-18)25(27,28)29/h3-8,10,17-18H,9,11-16H2,1-2H3,(H,33,34,35);1-6,10,18,38H,7-9,11-17H2,(H,33,34,35);2-7,9H,8,10-17H2,1H3,(H,32,33,34);1-6,10,19H,7-9,11-16H2,(H,32,33,34);1-6,8H,7,9-16H2,(H,31,32,33).

What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?

7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol has a molecular weight of 2759.01 g/mol, XLogP of 24.73, 37 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-(2-morpholin-4-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;7-(3-chloro-2-pyridinyl)-2-[2-(oxan-4-yloxy)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 158680459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).