2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

C137H154Cl10F5N25O14 — CID 160776195

About 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine

2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (PubChem CID 160776195) has the molecular formula C137H154Cl10F5N25O14 and a molecular weight of 2824.42 g/mol. Its IUPAC name is 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• PubChem CID: 160776195
• Molecular Formula: C137H154Cl10F5N25O14
• Molecular Weight: 2824.42 g/mol
• Exact Mass: 2817.89
• IUPAC Name: 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine
• SMILES: CCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(N3CCOCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C30H37Cl2FN6O2.C29H32Cl2FN5O3.C28H32Cl2FN5O4.C25H28Cl2FN5O2.C25H25Cl2FN4O3/c1-19-16-35-8-11-39(19)27-15-25(40-13-12-38-9-4-3-5-10-38)22(18-36-27)21-14-26(30(34)37-17-21)41-20(2)28-23(31)6-7-24(33)29(28)32;1-18(26-22(30)2-3-23(32)27(26)31)40-25-15-21(17-36-29(25)33)20-14-24(39-13-10-37-8-11-38-12-9-37)28(35-16-20)19-4-6-34-7-5-19;1-18(25-21(29)2-3-22(31)26(25)30)40-23-14-19(16-33-27(23)32)20-15-24(39-13-6-35-4-9-37-10-5-35)28(34-17-20)36-7-11-38-12-8-36;1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27;1-14(22-18(26)2-3-19(28)23(22)27)35-21-11-17(13-32-25(21)29)16-10-20(34-9-8-33)24(31-12-16)15-4-6-30-7-5-15/h6-7,14-15,17-20,35H,3-5,8-13,16H2,1-2H3,(H2,34,37);2-4,14-18,34H,5-13H2,1H3,(H2,33,36);2-3,14-18H,4-13H2,1H3,(H2,32,33);5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32);2-4,10-14,30,33H,5-9H2,1H3,(H2,29,32)/t19-,20+;2*18-;14-,15+;14-/m01101/s1
• InChIKey: RZZALRCGSUAYAL-XRTLYZFTSA-N
• XLogP: 26.80
• TPSA: 466.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.42
LogP ≤ 5	26.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The IUPAC name of 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine (CID 160776195) is 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine.

What is the SMILES notation for 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The canonical SMILES for 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is CCOc1cc(N2CCNC[C@@H]2C)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(C3=CCNCC3)c(OCCO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(N3CCNC[C@@H]3C)cc2OCCN2CCCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnc(N3CCOCC3)c(OCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

The InChIKey is RZZALRCGSUAYAL-XRTLYZFTSA-N. The full InChI is InChI=1S/C30H37Cl2FN6O2.C29H32Cl2FN5O3.C28H32Cl2FN5O4.C25H28Cl2FN5O2.C25H25Cl2FN4O3/c1-19-16-35-8-11-39(19)27-15-25(40-13-12-38-9-4-3-5-10-38)22(18-36-27)21-14-26(30(34)37-17-21)41-20(2)28-23(31)6-7-24(33)29(28)32;1-18(26-22(30)2-3-23(32)27(26)31)40-25-15-21(17-36-29(25)33)20-14-24(39-13-10-37-8-11-38-12-9-37)28(35-16-20)19-4-6-34-7-5-19;1-18(25-21(29)2-3-22(31)26(25)30)40-23-14-19(16-33-27(23)32)20-15-24(39-13-6-35-4-9-37-10-5-35)28(34-17-20)36-7-11-38-12-8-36;1-4-34-20-10-22(33-8-7-30-11-14(33)2)31-13-17(20)16-9-21(25(29)32-12-16)35-15(3)23-18(26)5-6-19(28)24(23)27;1-14(22-18(26)2-3-19(28)23(22)27)35-21-11-17(13-32-25(21)29)16-10-20(34-9-8-33)24(31-12-16)15-4-6-30-7-5-15/h6-7,14-15,17-20,35H,3-5,8-13,16H2,1-2H3,(H2,34,37);2-4,14-18,34H,5-13H2,1H3,(H2,33,36);2-3,14-18H,4-13H2,1H3,(H2,32,33);5-6,9-10,12-15,30H,4,7-8,11H2,1-3H3,(H2,29,32);2-4,10-14,30,33H,5-9H2,1H3,(H2,29,32)/t19-,20+;2*18-;14-,15+;14-/m01101/s1.

What are the key properties of 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine?

2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine has a molecular weight of 2824.42 g/mol, XLogP of 26.80, 42 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]oxy]ethanol;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-ethoxy-6-[(2S)-2-methylpiperazin-1-yl]-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-[(2S)-2-methylpiperazin-1-yl]-4-(2-piperidin-1-ylethoxy)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[5-(2-morpholin-4-ylethoxy)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]pyridin-2-amine;3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[6-morpholin-4-yl-5-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 160776195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).