(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C115H94Cl2F25N17O9S — CID 161473847

About (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 161473847) has the molecular formula C115H94Cl2F25N17O9S and a molecular weight of 2436.05 g/mol. Its IUPAC name is (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 161473847
• Molecular Formula: C115H94Cl2F25N17O9S
• Molecular Weight: 2436.05 g/mol
• Exact Mass: 2433.61
• IUPAC Name: (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: Cn1nc(CC(=O)C(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C40H32ClF8N5O3.C39H31ClF9N5O4S.C36H31F8N7O2/c1-39(2,57)9-8-22-4-5-24(25-6-7-28(41)32-29(16-30(56)37(44)45)51-53(3)35(25)32)33(50-22)19(10-18-11-20(42)14-21(43)12-18)13-23(55)17-54-36-31(34(52-54)38(46)47)26-15-27(26)40(36,48)49;1-37(56,36(43)44)9-8-22-4-5-24(25-6-7-28(40)31-29(17-59(3,57)58)51-53(2)33(25)31)32(50-22)19(10-18-11-20(41)14-21(42)12-18)13-23(55)16-54-35-30(34(52-54)39(47,48)49)26-15-27(26)38(35,45)46;1-34(2,53)8-7-26-46-16-25(23-5-4-6-24-30(23)50(3)49-33(24)45)28(47-26)19(11-18-12-20(37)15-21(38)13-18)14-22(52)17-51-31-27(29(48-51)32(39)40)35(41,42)9-10-36(31,43)44/h4-7,11-12,14,19,26-27,37-38,57H,10,13,15-17H2,1-3H3;4-7,11-12,14,19,26-27,36,56H,10,13,15-17H2,1-3H3;4-6,12-13,15-16,19,32,53H,9-11,14,17H2,1-3H3,(H2,45,49)/t19-,26+,27-;19-,26+,27-,37?;19-/m111/s1
• InChIKey: WDLHSXSMEUFCLZ-ZXQXIMHUSA-N
• XLogP: 23.39
• TPSA: 347.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.05
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 161473847) is (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is Cn1nc(CC(=O)C(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is WDLHSXSMEUFCLZ-ZXQXIMHUSA-N. The full InChI is InChI=1S/C40H32ClF8N5O3.C39H31ClF9N5O4S.C36H31F8N7O2/c1-39(2,57)9-8-22-4-5-24(25-6-7-28(41)32-29(16-30(56)37(44)45)51-53(3)35(25)32)33(50-22)19(10-18-11-20(42)14-21(43)12-18)13-23(55)17-54-36-31(34(52-54)38(46)47)26-15-27(26)40(36,48)49;1-37(56,36(43)44)9-8-22-4-5-24(25-6-7-28(40)31-29(17-59(3,57)58)51-53(2)33(25)31)32(50-22)19(10-18-11-20(41)14-21(42)12-18)13-23(55)16-54-35-30(34(52-54)39(47,48)49)26-15-27(26)38(35,45)46;1-34(2,53)8-7-26-46-16-25(23-5-4-6-24-30(23)50(3)49-33(24)45)28(47-26)19(11-18-12-20(37)15-21(38)13-18)14-22(52)17-51-31-27(29(48-51)32(39)40)35(41,42)9-10-36(31,43)44/h4-7,11-12,14,19,26-27,37-38,57H,10,13,15-17H2,1-3H3;4-7,11-12,14,19,26-27,36,56H,10,13,15-17H2,1-3H3;4-6,12-13,15-16,19,32,53H,9-11,14,17H2,1-3H3,(H2,45,49)/t19-,26+,27-;19-,26+,27-,37?;19-/m111/s1.

What are the key properties of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 2436.05 g/mol, XLogP of 23.39, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-3-(3,3-difluoro-2-oxopropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 161473847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).