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AEV
AEV
Name:2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
Formula:C19 H12 Cl2 N4 O3
SMILES:c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
InChi:InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1
Definition date:2017-07-13
Last modified:2017-10-06
Release date:2017-10-11
Identifier:2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
SSK
SSK
Name:(1S,2S)-1,2-diphenylethane-1,2-diamine
Formula:C14 H16 N2
SMILES:NC(C(N)c1ccccc1)c2ccccc2
InChi:InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m0/s1
Definition date:2015-09-03
Last modified:2017-10-06
Release date:2017-10-11
Identifier:(1S,2S)-1,2-diphenylethane-1,2-diamine
VC1
VC1
Name:methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
Formula:C23 H20 Cl F O4
SMILES:Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O
InChi:InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
Definition date:2017-08-17
Last modified:2017-10-06
Release date:2017-10-11
Identifier:methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
VC5
VC5
Name:methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:C23 H21 Cl O4
SMILES:Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O
InChi:InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
Definition date:2017-08-17
Last modified:2017-10-06
Release date:2017-10-11
Identifier:methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
JAY
JAY
Name:(2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
Formula:C35 H33 F2 N5 O2
SMILES:Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
InChi:InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1
Definition date:2017-02-27
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
CJY
CJY
Name:3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:C22 H19 N O3
SMILES:c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O)O)n4
InChi:InChI=1S/C22H19NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
Definition date:2017-09-27
Last modified:2017-09-29
Release date:2017-10-04
Identifier:3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
CN7
CN7
Name:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
Formula:C35 H36 N2 O4
SMILES:c1ccc(c(c1)C)c2c5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5CCN6CCOCC6
InChi:InChI=1S/C35H36N2O4/c1-25-9-2-4-12-27(25)29-14-7-15-30-31(16-8-22-41-32-17-6-11-26-10-3-5-13-28(26)32)34(35(38)39)37(33(29)30)19-18-36-20-23-40-24-21-36/h2-7,9-15,17H,8,16,18-24H2,1H3,(H,38,39)
Definition date:2017-09-28
Last modified:2017-09-29
Release date:2017-10-04
Identifier:7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
K35
K35
Name:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
Formula:C12 H23 N O6
SMILES:CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
Definition date:2017-03-07
Last modified:2017-09-29
Release date:2017-10-04
Identifier:~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
OOO
OOO
Name:ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
Formula:C32 H39 N5 O3
SMILES:CCOC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23-,24+,28-/m0/s1
Definition date:2016-10-06
Last modified:2017-09-29
Release date:2017-10-04
Identifier:ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate
OOS
OOS
Name:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
Formula:C30 H36 N6 O2
SMILES:CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(N)=O
InChi:InChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21-,22-,26-/m0/s1
Definition date:2016-10-19
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide
OOU
OOU
Name:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide
Formula:C31 H38 N6 O2
SMILES:CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1
Definition date:2016-10-07
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide
OOV
OOV
Name:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide
Formula:C32 H40 N6 O2
SMILES:CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C
InChi:InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,12-15,18H2,1-4H3,(H2,33,34,35)/t23-,24-,28-/m0/s1
Definition date:2016-10-07
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide
7V7
7V7
Name:N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
Formula:C22 H28 N2 O
SMILES:C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3
InChi:InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
Definition date:2016-12-06
Last modified:2017-09-29
Release date:2017-10-04
Identifier:N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
4WH
4WH
Name:4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
Formula:C22 H27 N3 O4 S
SMILES:CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O
InChi:InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3
Definition date:2015-06-11
Last modified:2017-09-29
Release date:2017-10-04
Identifier:4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
8TL
8TL
Name:propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
Formula:C20 H35 N3 O5 S
SMILES:CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
InChi:InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
Definition date:2017-09-14
Last modified:2017-09-29
Release date:2017-10-04
Identifier:propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
8W5
8W5
Name:(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
Formula:C25 H34 O6
SMILES:CCC[CH]1O[CH]2C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[CH]4[CH](O)C[C]3(C)[C]2(O1)C(=O)CO
InChi:InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
Definition date:2017-03-15
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
8W8
8W8
Name:2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
Formula:C25 H21 F4 N3 O3
SMILES:COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
InChi:InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
Definition date:2017-03-16
Last modified:2017-09-29
Release date:2017-10-04
Identifier:2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
8WW
8WW
Name:6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
Formula:C13 H13 N5 S
SMILES:Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
InChi:InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
Definition date:2017-03-21
Last modified:2017-09-29
Release date:2017-10-04
Identifier:6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
8WZ
8WZ
Name:7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
Formula:C12 H10 N2 O2
SMILES:Cc1cc2nc(N)oc2c(c1)c3occc3
InChi:InChI=1S/C12H10N2O2/c1-7-5-8(10-3-2-4-15-10)11-9(6-7)14-12(13)16-11/h2-6H,1H3,(H2,13,14)
Definition date:2017-03-21
Last modified:2017-09-29
Release date:2017-10-04
Identifier:7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
RC0
RC0
Name:5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
Formula:C15 H13 Cl2 N5
SMILES:Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2
InChi:InChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)
Definition date:2017-01-18
Last modified:2017-09-29
Release date:2017-10-04
Identifier:5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
9FS
9FS
Name:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:C20 H24 F3 N5 O
SMILES:c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
InChi:InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
Definition date:2017-05-08
Last modified:2017-09-29
Release date:2017-10-04
Identifier:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
9FV
9FV
Name:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
Formula:C20 H26 F3 N5 O
SMILES:c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
InChi:InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
Definition date:2017-05-08
Last modified:2017-09-29
Release date:2017-10-04
Identifier:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
9TQ
9TQ
Name:5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
Formula:C29 H30 N2 O11 S
SMILES:OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C29H30N2O11S/c32-12-22-24(35)25(36)26(37)28(42-22)40-8-7-30-29(43)31-13-1-4-16(19(9-13)27(38)39)23-17-5-2-14(33)10-20(17)41-21-11-15(34)3-6-18(21)23/h1-6,9-10,22-26,28,32-33,35-37H,7-8,11-12H2,(H,38,39)(H2,30,31,43)/t22-,23?,24+,25+,26-,28+/m1/s1
Definition date:2017-07-11
Last modified:2017-09-29
Release date:2017-10-04
Identifier:5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
P59
P59
Name:(2R)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Formula:C20 H15 F N2 O
SMILES:Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
InChi:InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m1/s1
Definition date:2017-02-27
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{R})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
P69
P69
Name:(2S)-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
Formula:C20 H15 F N2 O
SMILES:Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2c4ccccc4
InChi:InChI=1S/C20H15FN2O/c21-17-12-6-4-10-15(17)19-22-18-13-7-5-11-16(18)20(24)23(19)14-8-2-1-3-9-14/h1-13,19,22H/t19-/m0/s1
Definition date:2017-02-27
Last modified:2017-09-29
Release date:2017-10-04
Identifier:(2~{S})-2-(2-fluorophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

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