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IHU
IHU
Name:N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA
Formula:C15 H12 Cl F N2 O4
SMILES:O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC
InChi:InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
Synonyms:1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA
Definition date:2005-08-29
Last modified:2021-03-01
Identifier:2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamide
IIB
IIB
Name:1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE
Formula:C27 H28 Cl N5 O2 S
SMILES:Clc5sc(c1onc(c1)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5
InChi:InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34)
Synonyms:1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN-4-YL)-AMIDE
Definition date:2005-04-27
Last modified:2021-03-01
Identifier:1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-methyl-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
IID
IID
Name:N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE
Formula:C25 H31 N3 O2
SMILES:O=C(NC1CCN(C(C)C)CC1)c3cc2ccccc2n3Cc4cccc(OC)c4
InChi:InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
Synonyms:1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE
Definition date:2005-04-27
Last modified:2021-03-01
Identifier:1-(3-methoxybenzyl)-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
IJZ
IJZ
Name:5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C5 H5 N3 O4
SMILES:NC1=C(NC(=O)NC1=O)C(O)=O
InChi:InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
Synonyms:5-aminoorotic acid
Definition date:2010-04-15
Last modified:2021-03-01
JTB
JTB
Name:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
Formula:C8 H6 Cl N3 O
SMILES:Oc1ccc(Cl)cc1c2cn[nH]n2
InChi:InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
Synonyms:MMG-0358
Definition date:2019-03-26
Last modified:2021-03-01
Release date:2019-10-02
Identifier:4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
7VJ
7VJ
Name:2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
Formula:C5 H7 N5 O2
SMILES:N(=O)C1=C(N=C(N)NC1=O)NC
InChi:InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
Synonyms:6-METHYLAMINO-5-NITROSOISOCYTOSINE
Definition date:2016-12-08
Last modified:2021-03-01
Release date:2017-12-06
Identifier:2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
IKM
IKM
Name:(4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid
Formula:C12 H14 N2 O6
SMILES:O=C(O)C3NC(=O)C2C3(OC1C=CCNC12)CC(=O)O
InChi:InChI=1S/C12H14N2O6/c15-6(16)4-12-7(10(17)14-9(12)11(18)19)8-5(20-12)2-1-3-13-8/h1-2,5,7-9,13H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t5-,7+,8+,9-,12+/m0/s1
Synonyms:IKM-159
Definition date:2013-01-23
Last modified:2021-03-01
Release date:2013-03-20
Identifier:(4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid
7WB
7WB
Name:(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
Formula:C11 H8 N2 S1
SMILES:N1C=CSC1=C2C=Nc3ccccc23
InChi:InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+
Synonyms:Camalexin
Definition date:2015-06-15
Last modified:2021-03-01
Release date:2016-06-29
Identifier:(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
ILV
ILV
Name:(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
Formula:C17 H23 N3 O2
SMILES:CC(C1N(c3c2c(CC(NC1=O)CO)cnc2ccc3)C)C
InChi:InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
Synonyms:Indolactam V
Definition date:2015-03-19
Last modified:2021-03-01
Release date:2016-03-16
Identifier:(2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
7Z1
7Z1
Name:(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
Formula:C29 H29 F N4 O2
SMILES:CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
InChi:InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1
Synonyms:2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
Definition date:2016-12-13
Last modified:2021-03-01
Release date:2017-06-21
Identifier:(2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
7ZR
7ZR
Name:3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Formula:C17 H15 N3 O6 S2
SMILES:COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
InChi:InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
Synonyms:Ro 61-8048
Definition date:2017-02-23
Last modified:2021-03-01
Release date:2017-12-27
Identifier:3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
801
801
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
Formula:C13 H11 N5 O
SMILES:[O-]c3cccnc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
Synonyms:CRA_1801
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate
802
802
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
Formula:C14 H11 F N4 O
SMILES:Fc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
Synonyms:CRA_1802
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
804
804
Name:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
Formula:C28 H27 N5
SMILES:N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6
InChi:InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)
Synonyms:DB1804
Definition date:2011-09-29
Last modified:2021-03-01
Release date:2012-09-07
Identifier:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
815
815
Name:THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
Formula:C21 H19 N5 O3 S2
SMILES:O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5
InChi:InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
Synonyms:RPR208815
Definition date:2000-05-22
Last modified:2021-03-01
Identifier:N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide
JZ5
JZ5
Name:(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
Formula:C5 H5 N O S
SMILES:ON=Cc1sccc1
InChi:InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4-
Synonyms:(Z)-thiophene-2-carboxaldoxime
Definition date:2009-06-16
Last modified:2021-03-01
Identifier:(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
JZP
JZP
Name:(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C33 H35 Cl2 N3 O6 S
SMILES:O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(Cl)cccc3Cl)Cc4ccccc4)CSC5(C)C
InChi:InChI=1S/C33H35Cl2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1
Synonyms:KNI-10074
Definition date:2009-10-23
Last modified:2021-03-01
Identifier:(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
81Y
81Y
Name:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
Formula:C19 H22 N4 O2
SMILES:CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCOCC4
InChi:InChI=1S/C19H22N4O2/c1-13(2)25-15-3-4-17-16(12-15)19(22-21-17)14-5-6-20-18(11-14)23-7-9-24-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
Synonyms:MLi-2
Definition date:2016-12-15
Last modified:2021-03-01
Release date:2017-03-15
Identifier:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
82R
82R
Name:(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
Formula:C27 H44 O4
SMILES:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]4(C)[CH]3[CH]2C
InChi:InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
Synonyms:rockogenin
Definition date:2017-03-28
Last modified:2021-03-01
Release date:2017-06-07
Identifier:(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
K0X
K0X
Name:(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
Formula:C24 H34 F N7 O2
SMILES:C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C(=O)NCc3ccc(cc3)F
InChi:InChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1
Synonyms:UNC2541
Definition date:2016-05-20
Last modified:2021-03-01
Release date:2017-02-22
Identifier:(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
843
843
Name:N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE
Formula:C30 H34 N3 O7 P
SMILES:O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1
Synonyms:RU81843
Definition date:2003-06-20
Last modified:2021-03-01
Identifier:Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide
852
852
Name:2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID
Formula:C34 H35 N3 O9
SMILES:O=C(O)C(C(=O)O)c1c(C(=O)O)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C34H35N3O9/c1-20(38)35-28(18-22-12-15-25(26(17-22)32(41)42)29(33(43)44)34(45)46)30(39)36-27-9-5-6-16-37(31(27)40)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,17,27-29H,5-6,9,16,18-19H2,1H3,(H,35,38)(H,36,39)(H,41,42)(H,43,44)(H,45,46)/t27-,28-/m0/s1
Synonyms:RU85052
Definition date:2003-06-20
Last modified:2021-03-01
Identifier:{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-carboxyphenyl}propanedioic acid
K5Y
K5Y
Name:salmeterol
Formula:C25 H37 N O4
SMILES:c1c(cccc1)CCCCOCCCCCCNCC(O)c2cc(c(cc2)O)CO
InChi:InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1
Synonyms:2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol
Definition date:2018-11-01
Last modified:2021-03-01
Release date:2018-11-14
Identifier:2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol
3VL
3VL
Name:methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Formula:C30 H35 N O10
SMILES:O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC
InChi:InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
Synonyms:aclacinomycin T
Definition date:2014-11-14
Last modified:2021-03-01
Release date:2015-07-29
Identifier:methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
3VN
3VN
Name:(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid
Formula:C14 H30 N4 O4
SMILES:O=C(O)C(N)(CCC(N)(C(=O)O)CCCCN)CCCCN
InChi:InChI=1S/C14H30N4O4/c15-9-3-1-5-13(17,11(19)20)7-8-14(18,12(21)22)6-2-4-10-16/h1-10,15-18H2,(H,19,20)(H,21,22)/t13-,14-/m1/s1
Synonyms:bis-Lysine
Definition date:2014-11-14
Last modified:2021-03-01
Release date:2016-02-17
Identifier:(2R,5R)-2,5-diamino-2,5-bis(4-aminobutyl)hexanedioic acid (non-preferred name)

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