5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate

C205H318N42O14 — CID 159393931

About 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate

5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate (PubChem CID 159393931) has the molecular formula C205H318N42O14 and a molecular weight of 3595.08 g/mol. Its IUPAC name is 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate
• PubChem CID: 159393931
• Molecular Formula: C205H318N42O14
• Molecular Weight: 3595.08 g/mol
• Exact Mass: 3592.55
• IUPAC Name: 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate
• SMILES: CCCCC(CC)CN(C(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)c1)C(CC)CCCC.CCCCC(CC)COC(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)OCC(CC)CCCC)cc(C(=O)OC(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)OCC(CC)CCCC)c1.CCCCN(CC)C(=O)c1cccc(C)c1/N=N/c1c(C(C)(C)C)nn(-c2cc(-n3nc(C(C)(C)C)c(/N=N/c4c(C)cccc4C(=O)N(CC)CCCC)c3N)ncn2)c1N
• InChI: InChI=1S/C94H158N16O4.C65H96N12O8.C46H64N14O2/c1-23-39-47-67(31-9)62-105(77(35-13)51-43-27-5)89(111)71-55-72(90(112)106(78(36-14)52-44-28-6)63-68(32-10)48-40-24-2)58-75(57-71)99-101-83-85(93(17,18)19)103-109(87(83)95)81-61-82(98-66-97-81)110-88(96)84(86(104-110)94(20,21)22)102-100-76-59-73(91(113)107(79(37-15)53-45-29-7)64-69(33-11)49-41-25-3)56-74(60-76)92(114)108(80(38-16)54-46-30-8)65-70(34-12)50-42-26-4;1-15-23-27-42(19-5)38-82-60(78)45-31-46(61(79)83-39-43(20-6)28-24-16-2)34-49(33-45)70-72-54-56(64(9,10)11)74-76(58(54)66)52-37-53(69-41-68-52)77-59(67)55(57(75-77)65(12,13)14)73-71-50-35-47(62(80)84-40-44(21-7)29-25-17-3)32-48(36-50)63(81)85-51(22-8)30-26-18-4;1-13-17-25-57(15-3)43(61)31-23-19-21-29(5)35(31)51-53-37-39(45(7,8)9)55-59(41(37)47)33-27-34(50-28-49-33)60-42(48)38(40(56-60)46(10,11)12)54-52-36-30(6)22-20-24-32(36)44(62)58(16-4)26-18-14-2/h55-61,66-70,77-80H,23-54,62-65,95-96H2,1-22H3;31-37,41-44,51H,15-30,38-40,66-67H2,1-14H3;19-24,27-28H,13-18,25-26,47-48H2,1-12H3/b101-99+,102-100+;72-70+,73-71+;53-51+,54-52+
• InChIKey: LMLYIALHJJFPPM-SXCUBHCXSA-N
• XLogP: 53.21
• TPSA: 715.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 103
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3595.08
LogP ≤ 5	53.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The IUPAC name of 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate (CID 159393931) is 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The canonical SMILES for 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate is CCCCC(CC)CN(C(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)N(CC(CC)CCCC)C(CC)CCCC)c1)C(CC)CCCC.CCCCC(CC)COC(=O)c1cc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cc(C(=O)OCC(CC)CCCC)cc(C(=O)OC(CC)CCCC)c5)c4N)ncn3)c2N)cc(C(=O)OCC(CC)CCCC)c1.CCCCN(CC)C(=O)c1cccc(C)c1/N=N/c1c(C(C)(C)C)nn(-c2cc(-n3nc(C(C)(C)C)c(/N=N/c4c(C)cccc4C(=O)N(CC)CCCC)c3N)ncn2)c1N.

What is the InChIKey of 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

The InChIKey is LMLYIALHJJFPPM-SXCUBHCXSA-N. The full InChI is InChI=1S/C94H158N16O4.C65H96N12O8.C46H64N14O2/c1-23-39-47-67(31-9)62-105(77(35-13)51-43-27-5)89(111)71-55-72(90(112)106(78(36-14)52-44-28-6)63-68(32-10)48-40-24-2)58-75(57-71)99-101-83-85(93(17,18)19)103-109(87(83)95)81-61-82(98-66-97-81)110-88(96)84(86(104-110)94(20,21)22)102-100-76-59-73(91(113)107(79(37-15)53-45-29-7)64-69(33-11)49-41-25-3)56-74(60-76)92(114)108(80(38-16)54-46-30-8)65-70(34-12)50-42-26-4;1-15-23-27-42(19-5)38-82-60(78)45-31-46(61(79)83-39-43(20-6)28-24-16-2)34-49(33-45)70-72-54-56(64(9,10)11)74-76(58(54)66)52-37-53(69-41-68-52)77-59(67)55(57(75-77)65(12,13)14)73-71-50-35-47(62(80)84-40-44(21-7)29-25-17-3)32-48(36-50)63(81)85-51(22-8)30-26-18-4;1-13-17-25-57(15-3)43(61)31-23-19-21-29(5)35(31)51-53-37-39(45(7,8)9)55-59(41(37)47)33-27-34(50-28-49-33)60-42(48)38(40(56-60)46(10,11)12)54-52-36-30(6)22-20-24-32(36)44(62)58(16-4)26-18-14-2/h55-61,66-70,77-80H,23-54,62-65,95-96H2,1-22H3;31-37,41-44,51H,15-30,38-40,66-67H2,1-14H3;19-24,27-28H,13-18,25-26,47-48H2,1-12H3/b101-99+,102-100+;72-70+,73-71+;53-51+,54-52+.

What are the key properties of 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate?

5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 3595.08 g/mol, XLogP of 53.21, 103 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-amino-1-[6-[5-amino-4-[[3,5-bis[2-ethylhexyl(heptan-3-yl)carbamoyl]phenyl]diazenyl]-3-tert-butylpyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-1-N,3-N-bis(2-ethylhexyl)-1-N,3-N-di(heptan-3-yl)benzene-1,3-dicarboxamide;2-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[2-[butyl(ethyl)carbamoyl]-6-methylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-N-butyl-N-ethyl-3-methylbenzamide;bis(2-ethylhexyl) 5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)-5-heptan-3-yloxycarbonylphenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 159393931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).