5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C126H131F6N31O6 — CID 159902690

About 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 159902690) has the molecular formula C126H131F6N31O6 and a molecular weight of 2289.63 g/mol. Its IUPAC name is 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 159902690
• Molecular Formula: C126H131F6N31O6
• Molecular Weight: 2289.63 g/mol
• Exact Mass: 2288.08
• IUPAC Name: 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCOCC6)cc5)cc4c23)CC1.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)C1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1.[H]/N=C/C(=C\Cc1c(N)cnc(C#N)c1OC1CCN(CC)C[C@@H]1F)c1ccc(CN2CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C29H35F3N6O.C29H32N6O2.C23H19F3N6O.C23H25N7O.C22H20N6O/c1-2-37-12-9-27(24(30)19-37)39-28-23(25(35)17-36-26(28)16-34)8-7-22(15-33)21-5-3-20(4-6-21)18-38-13-10-29(31,32)11-14-38;1-2-34-9-7-23(8-10-34)37-28-25(16-30)31-18-26-27(28)24-15-22(17-32-29(24)33-26)21-5-3-20(4-6-21)19-35-11-13-36-14-12-35;24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14;1-3-6-30-7-4-17(5-8-30)31-22-19(10-24)25-13-20-21(22)18-9-15(11-26-23(18)28-20)16-12-27-29(2)14-16;1-2-28-8-5-16(13-28)29-21-18(10-23)25-12-19-20(21)17-9-15(11-26-22(17)27-19)14-3-6-24-7-4-14/h3-7,15,17,24,27,33H,2,8-14,18-19,35H2,1H3;3-6,15,17-18,23H,2,7-14,19H2,1H3,(H,32,33);1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31);9,11-14,17H,3-8H2,1-2H3,(H,26,28);3-4,6-7,9,11-12,16H,2,5,8,13H2,1H3,(H,26,27)/b22-7+,33-15+;;;;/t24-,27?;;;;16-/m0...0/s1
• InChIKey: NWDXWIAPMRYFID-ZEWMHEMQSA-N
• XLogP: 20.80
• TPSA: 469.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.63
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 159902690) is 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cnn(C)c5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCOCC6)cc5)cc4c23)CC1.CCN1CC[C@H](Oc2c(C#N)ncc3[nH]c4ncc(-c5ccncc5)cc4c23)C1.N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1.[H]/N=C/C(=C\Cc1c(N)cnc(C#N)c1OC1CCN(CC)C[C@@H]1F)c1ccc(CN2CCC(F)(F)CC2)cc1.

What is the InChIKey of 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is NWDXWIAPMRYFID-ZEWMHEMQSA-N. The full InChI is InChI=1S/C29H35F3N6O.C29H32N6O2.C23H19F3N6O.C23H25N7O.C22H20N6O/c1-2-37-12-9-27(24(30)19-37)39-28-23(25(35)17-36-26(28)16-34)8-7-22(15-33)21-5-3-20(4-6-21)18-38-13-10-29(31,32)11-14-38;1-2-34-9-7-23(8-10-34)37-28-25(16-30)31-18-26-27(28)24-15-22(17-32-29(24)33-26)21-5-3-20(4-6-21)19-35-11-13-36-14-12-35;24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14;1-3-6-30-7-4-17(5-8-30)31-22-19(10-24)25-13-20-21(22)18-9-15(11-26-23(18)28-20)16-12-27-29(2)14-16;1-2-28-8-5-16(13-28)29-21-18(10-23)25-12-19-20(21)17-9-15(11-26-22(17)27-19)14-3-6-24-7-4-14/h3-7,15,17,24,27,33H,2,8-14,18-19,35H2,1H3;3-6,15,17-18,23H,2,7-14,19H2,1H3,(H,32,33);1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31);9,11-14,17H,3-8H2,1-2H3,(H,26,28);3-4,6-7,9,11-12,16H,2,5,8,13H2,1H3,(H,26,27)/b22-7+,33-15+;;;;/t24-,27?;;;;16-/m0...0/s1.

What are the key properties of 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2289.63 g/mol, XLogP of 20.80, 28 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[(Z)-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-iminobut-2-enyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxypyridine-2-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(3S)-1-ethylpyrrolidin-3-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(1-methylpyrazol-4-yl)-3-(1-propylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 159902690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).