(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
C112H130N20O10 — CID 159914862
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCOc3ccncc3)CC[C@@H]12.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(=O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(O)c4ccncc4)CC[C@@H]32)N1
InChIInChI=1S/C23H28N4O2.C23H26N4O2.2C22H26N4O2.C22H24N4O2/c2*1-25-20-5-2-4-17-18-14-26(12-3-6-21(28)16-7-10-24-11-8-16)13-9-19(18)27(23(17)20)15-22(25)29;1-24-20-5-2-4-17-18-14-25(11-3-13-28-16-6-9-23-10-7-16)12-8-19(18)26(22(17)20)15-21(24)27;2*27-20(15-6-9-23-10-7-15)5-2-11-25-12-8-19-17(13-25)16-3-1-4-18-22(16)26(19)14-21(28)24-18/h2,4-5,7-8,10-11,18-19,21,28H,3,6,9,12-15H2,1H3;2,4-5,7-8,10-11,18-19H,3,6,9,12-15H2,1H3;2,4-7,9-10,18-19H,3,8,11-15H2,1H3;1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-4,6-7,9-10,17,19H,2,5,8,11-14H2,(H,24,28)/t18-,19-,21?;2*18-,19-;17-,19-,20?;17-,19-/m00000/s1
InChIKeyNXQLEGCNNCQUPR-KJMVXGLISA-N
MW1916.40 g/mol
LogP12.95
Rot. Bonds25
About (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 159914862) has the molecular formula C112H130N20O10 and a molecular weight of 1916.40 g/mol. Its IUPAC name is (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
Molecular Properties
| Compound Name | (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one |
|---|---|
| PubChem CID | 159914862 |
| Molecular Formula | C112H130N20O10 |
| Molecular Weight | 1916.40 g/mol |
| Exact Mass | 1915.03 |
| IUPAC Name | (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one |
| SMILES | CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCOc3ccncc3)CC[C@@H]12.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(=O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(O)c4ccncc4)CC[C@@H]32)N1 |
| InChI | InChI=1S/C23H28N4O2.C23H26N4O2.2C22H26N4O2.C22H24N4O2/c2*1-25-20-5-2-4-17-18-14-26(12-3-6-21(28)16-7-10-24-11-8-16)13-9-19(18)27(23(17)20)15-22(25)29;1-24-20-5-2-4-17-18-14-25(11-3-13-28-16-6-9-23-10-7-16)12-8-19(18)26(22(17)20)15-21(24)27;2*27-20(15-6-9-23-10-7-15)5-2-11-25-12-8-19-17(13-25)16-3-1-4-18-22(16)26(19)14-21(28)24-18/h2,4-5,7-8,10-11,18-19,21,28H,3,6,9,12-15H2,1H3;2,4-5,7-8,10-11,18-19H,3,6,9,12-15H2,1H3;2,4-7,9-10,18-19H,3,8,11-15H2,1H3;1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-4,6-7,9-10,17,19H,2,5,8,11-14H2,(H,24,28)/t18-,19-,21?;2*18-,19-;17-,19-,20?;17-,19-/m00000/s1 |
| InChIKey | NXQLEGCNNCQUPR-KJMVXGLISA-N |
| XLogP | 12.95 |
| TPSA | 299.81 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1916.40 |
| LogP ≤ 5 | 12.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 159914862) is (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCOc3ccncc3)CC[C@@H]12.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(=O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(O)c4ccncc4)CC[C@@H]32)N1.
What is the InChIKey of (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is NXQLEGCNNCQUPR-KJMVXGLISA-N. The full InChI is InChI=1S/C23H28N4O2.C23H26N4O2.2C22H26N4O2.C22H24N4O2/c2*1-25-20-5-2-4-17-18-14-26(12-3-6-21(28)16-7-10-24-11-8-16)13-9-19(18)27(23(17)20)15-22(25)29;1-24-20-5-2-4-17-18-14-25(11-3-13-28-16-6-9-23-10-7-16)12-8-19(18)26(22(17)20)15-21(24)27;2*27-20(15-6-9-23-10-7-15)5-2-11-25-12-8-19-17(13-25)16-3-1-4-18-22(16)26(19)14-21(28)24-18/h2,4-5,7-8,10-11,18-19,21,28H,3,6,9,12-15H2,1H3;2,4-5,7-8,10-11,18-19H,3,6,9,12-15H2,1H3;2,4-7,9-10,18-19H,3,8,11-15H2,1H3;1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-4,6-7,9-10,17,19H,2,5,8,11-14H2,(H,24,28)/t18-,19-,21?;2*18-,19-;17-,19-,20?;17-,19-/m00000/s1.
What are the key properties of (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 1916.40 g/mol, XLogP of 12.95, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 159914862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159914862 — identifiers, structure, computed properties (public domain)
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