3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

C124H127Cl5N24O27S3 — CID 159155633

About 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (PubChem CID 159155633) has the molecular formula C124H127Cl5N24O27S3 and a molecular weight of 2658.99 g/mol. Its IUPAC name is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
• PubChem CID: 159155633
• Molecular Formula: C124H127Cl5N24O27S3
• Molecular Weight: 2658.99 g/mol
• Exact Mass: 2654.69
• IUPAC Name: 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
• SMILES: C=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC2C(C1)C2C(C)(C)O
• InChI: InChI=1S/C27H27ClN4O3.C25H26ClN5O7S.C25H26ClN5O4.C24H25ClN6O7S.C23H23ClN4O6S/c1-27(2,34)25-20-13-30(14-21(20)25)22-9-8-19(11-24(22)35-3)31-15-29-32-12-17(10-23(32)26(31)33)16-4-6-18(28)7-5-16;1-3-39(34,35)14-19(38-24(32)10-27)13-37-22-7-5-18(9-23(22)36-2)30-15-29-31-12-16(8-21(31)25(30)33)20-6-4-17(26)11-28-20;1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20;1-3-39(34,35)13-18(38-22(32)8-26)12-37-20-5-4-17(7-21(20)36-2)30-14-29-31-11-15(6-19(31)24(30)33)23-27-9-16(25)10-28-23;1-3-35(31,32)13-18(29)12-34-21-7-5-17(9-22(21)33-2)27-14-26-28-11-15(8-20(28)23(27)30)19-6-4-16(24)10-25-19/h4-12,15,20-21,25,34H,13-14H2,1-3H3;4-9,11-12,15,19H,3,10,13-14,27H2,1-2H3;5-10,12-13,15H,1,11,14,27H2,2-4H3;4-7,9-11,14,18H,3,8,12-13,26H2,1-2H3;4-11,14,18,29H,3,12-13H2,1-2H3/t;19-;;2*18-/m.0.00/s1
• InChIKey: KJVXCULEBOFGNS-ONBYCPEHSA-N
• XLogP: 13.69
• TPSA: 630.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 51
• Rotatable Bonds: 45
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.99
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?

The IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (CID 159155633) is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.

What is the SMILES notation for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?

The canonical SMILES for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is C=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC2C(C1)C2C(C)(C)O.

What is the InChIKey of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?

The InChIKey is KJVXCULEBOFGNS-ONBYCPEHSA-N. The full InChI is InChI=1S/C27H27ClN4O3.C25H26ClN5O7S.C25H26ClN5O4.C24H25ClN6O7S.C23H23ClN4O6S/c1-27(2,34)25-20-13-30(14-21(20)25)22-9-8-19(11-24(22)35-3)31-15-29-32-12-17(10-23(32)26(31)33)16-4-6-18(28)7-5-16;1-3-39(34,35)14-19(38-24(32)10-27)13-37-22-7-5-18(9-23(22)36-2)30-15-29-31-12-16(8-21(31)25(30)33)20-6-4-17(26)11-28-20;1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20;1-3-39(34,35)13-18(38-22(32)8-26)12-37-20-5-4-17(7-21(20)36-2)30-14-29-31-11-15(6-19(31)24(30)33)23-27-9-16(25)10-28-23;1-3-35(31,32)13-18(29)12-34-21-7-5-17(9-22(21)33-2)27-14-26-28-11-15(8-20(28)23(27)30)19-6-4-16(24)10-25-19/h4-12,15,20-21,25,34H,13-14H2,1-3H3;4-9,11-12,15,19H,3,10,13-14,27H2,1-2H3;5-10,12-13,15H,1,11,14,27H2,2-4H3;4-7,9-11,14,18H,3,8,12-13,26H2,1-2H3;4-11,14,18,29H,3,12-13H2,1-2H3/t;19-;;2*18-/m.0.00/s1.

What are the key properties of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?

3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate has a molecular weight of 2658.99 g/mol, XLogP of 13.69, 45 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 159155633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).