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7WN
7WN
Name:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
Formula:C14 H15 Cl N4 O
SMILES:CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
InChi:InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
Definition date:2021-08-23
Last modified:2022-08-19
Release date:2022-08-24
Identifier:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
7WZ
7WZ
Name:5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
Formula:C12 H13 Cl N4 O
SMILES:CN1N=CC(Nc2ccc(CN)cc2)=C(Cl)C1=O
InChi:InChI=1S/C12H13ClN4O/c1-17-12(18)11(13)10(7-15-17)16-9-4-2-8(6-14)3-5-9/h2-5,7,16H,6,14H2,1H3
Definition date:2021-08-23
Last modified:2022-08-19
Release date:2022-08-24
Identifier:5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
7XE
7XE
Name:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
Formula:C14 H15 Cl N4 O
SMILES:CN1N=CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O
InChi:InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-10-7-16-5-4-9(10)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
Definition date:2021-08-23
Last modified:2022-08-19
Release date:2022-08-24
Identifier:4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
7R5
7R5
Name:N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:C17 H17 Cl N6 O3
SMILES:Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCOCC1
InChi:InChI=1S/C17H17ClN6O3/c18-12-9-19-3-1-13(12)20-14(25)10-24-4-2-11-15(24)21-17(22-16(11)26)23-5-7-27-8-6-23/h1-4,9H,5-8,10H2,(H,19,20,25)(H,21,22,26)
Definition date:2021-08-19
Last modified:2022-08-19
Release date:2022-08-24
Identifier:N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
7ST
7ST
Name:N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:C32 H28 Cl N9 O4
SMILES:N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c12
InChi:InChI=1S/C32H28ClN9O4/c1-20-10-22(11-23(13-34)30(20)44)24-17-42(18-28(43)38-26-12-27(35-15-25(26)33)40-6-8-46-9-7-40)31-29(24)32(45)41(19-36-31)5-3-4-21-14-37-39(2)16-21/h10-12,14-17,19,44H,5-9,18H2,1-2H3,(H,35,38,43)
Definition date:2021-08-19
Last modified:2022-08-19
Release date:2022-08-24
Identifier:N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
OV0
OV0
Name:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
Formula:C24 H18 F2 N4 O2
SMILES:O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
InChi:InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
Definition date:2022-05-16
Last modified:2022-08-19
Release date:2022-08-24
Identifier:2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
OVC
OVC
Name:2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
Formula:C19 H12 F2 N4 O2
SMILES:Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
InChi:InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)
Definition date:2022-05-16
Last modified:2022-08-19
Release date:2022-08-24
Identifier:2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
EIB
EIB
Name:[(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate
Formula:C24 H32 O9
SMILES:C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
InChi:InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1
Synonyms:Bound form of Eupalinolide B
Definition date:2020-07-03
Last modified:2022-08-19
Release date:2022-08-24
Identifier:[(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate
HOI
HOI
Name:~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
Formula:C31 H29 N3 O5
SMILES:COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
InChi:InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1
Definition date:2022-05-26
Last modified:2022-08-12
Release date:2022-08-17
Identifier:~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
TKO
TKO
Name:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
Formula:C12 H8 Br N3 O
SMILES:Brc1cc2c(nc(N)nc2cc1)c1ccco1
InChi:InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)
Definition date:2022-07-27
Last modified:2022-08-05
Release date:2022-08-10
Identifier:(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
I2S
I2S
Name:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
Formula:C24 H20 Cl N3 O3 S
SMILES:Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32
InChi:InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
Definition date:2022-01-07
Last modified:2022-08-05
Release date:2022-08-10
Identifier:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
IQC
IQC
Name:1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
Formula:C32 H38 Cl F N8 O
SMILES:CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1
InChi:InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)
Definition date:2022-07-11
Last modified:2022-08-05
Release date:2022-08-10
Identifier:1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
IQN
IQN
Name:1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
Formula:C33 H39 Cl F N7 O2
SMILES:CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67
InChi:InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39)
Definition date:2022-07-11
Last modified:2022-08-05
Release date:2022-08-10
Identifier:1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
V6K
V6K
Name:(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
Formula:C16 H19 N3 O3
SMILES:Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2
InChi:InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+
Definition date:2021-04-20
Last modified:2022-07-29
Release date:2022-08-03
Identifier:(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
ZMJ
ZMJ
Name:N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
Formula:C18 H18 N2 O3 S
SMILES:CCS(=O)(=O)Nc1cccc(c1)C1=CN(C)C(=O)c2ccccc12
InChi:InChI=1S/C18H18N2O3S/c1-3-24(22,23)19-14-8-6-7-13(11-14)17-12-20(2)18(21)16-10-5-4-9-15(16)17/h4-12,19H,3H2,1-2H3
Definition date:2021-05-07
Last modified:2022-07-29
Release date:2022-08-03
Identifier:N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
ZMM
ZMM
Name:2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
Formula:C20 H18 N2 O2
SMILES:O=C1CCCN1c1cccc(c1)C1=CN(C)C(=O)c2ccccc12
InChi:InChI=1S/C20H18N2O2/c1-21-13-18(16-8-2-3-9-17(16)20(21)24)14-6-4-7-15(12-14)22-11-5-10-19(22)23/h2-4,6-9,12-13H,5,10-11H2,1H3
Definition date:2021-05-07
Last modified:2022-07-29
Release date:2022-08-03
Identifier:2-methyl-4-[3-(2-oxopyrrolidin-1-yl)phenyl]isoquinolin-1(2H)-one
N49
N49
Name:N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
Formula:C24 H21 Cl N2 O4 S
SMILES:CCS(=O)(=O)Nc1cc(C2=CN(C)C(=O)c3ccccc23)c(Oc2ccc(Cl)cc2)cc1
InChi:InChI=1S/C24H21ClN2O4S/c1-3-32(29,30)26-17-10-13-23(31-18-11-8-16(25)9-12-18)21(14-17)22-15-27(2)24(28)20-7-5-4-6-19(20)22/h4-15,26H,3H2,1-2H3
Definition date:2021-05-07
Last modified:2022-07-29
Release date:2022-08-03
Identifier:N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
SO9
SO9
Name:(1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
Formula:C25 H26 N6 O2 S
SMILES:NC(=O)C1C2C=CC(C2)C1Nc1nc(nc2ccsc12)Nc1cc(ccc1)C(=O)N1CCCC1
InChi:InChI=1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1
Definition date:2022-07-07
Last modified:2022-07-29
Release date:2022-08-03
Identifier:(1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
5RK
5RK
Name:(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C25 H30 N2 O5
SMILES:OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
InChi:InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
Definition date:2021-07-23
Last modified:2022-07-29
Release date:2022-08-03
Identifier:(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
V6N
V6N
Name:(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
Formula:C17 H19 N5 O2
SMILES:O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N
InChi:InChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+
Definition date:2021-04-20
Last modified:2022-07-22
Release date:2022-07-27
Identifier:(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
NKF
NKF
Name:2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
Formula:C22 H24 N6 O
SMILES:N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1
InChi:InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
Definition date:2022-04-05
Last modified:2022-07-22
Release date:2022-07-27
Identifier:2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
QG5
QG5
Name:(1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C18 H15 N5 O2
SMILES:NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)ccc1C
InChi:InChI=1S/C18H15N5O2/c1-9-6-7-10(24)8-13(9)23-16(19)14(17(20)25)15-18(23)22-12-5-3-2-4-11(12)21-15/h2-8,24H,19H2,1H3,(H2,20,25)
Definition date:2022-06-09
Last modified:2022-07-22
Release date:2022-07-27
Identifier:(1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
QGR
QGR
Name:(1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C19 H16 Br N5 O2
SMILES:NC(=O)c1c2nc3cc(Br)ccc3nc2n(c1N)c1c(C)ccc(O)c1C
InChi:InChI=1S/C19H16BrN5O2/c1-8-3-6-13(26)9(2)16(8)25-17(21)14(18(22)27)15-19(25)24-11-5-4-10(20)7-12(11)23-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
Definition date:2022-06-09
Last modified:2022-07-22
Release date:2022-07-27
Identifier:(1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
QGY
QGY
Name:(1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C19 H16 Br N5 O2
SMILES:NC(=O)c1c2nc3c(Br)cccc3nc2n(c1N)c1c(C)ccc(O)c1C
InChi:InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
Definition date:2022-06-09
Last modified:2022-07-22
Release date:2022-07-27
Identifier:(1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
GJ9
GJ9
Name:(1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium
Formula:C28 H38 N5 O4 S
SMILES:O=C(O)CCCOc1c(C)cc2cccnc2c1N1CCC[NH+](CC1)Cc1csc(n1)N1CCC(O)CC1
InChi:InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1
Definition date:2022-01-03
Last modified:2022-07-22
Release date:2022-07-27
Identifier:(1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium

224931

PDB entries from 2024-09-11

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