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574
574
Name:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
Formula:C18 H22 B N6 O8 P
SMILES:O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN
InChi:InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1
Definition date:2013-01-21
Last modified:2013-04-12
Release date:2013-04-17
Identifier:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
DJF
DJF
Name:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
Formula:C20 H24 B N5 O10 P
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34
InChi:InChI=1S/C20H22BN5O9P/c22-18-15-19(24-9-23-18)26(10-25-15)20-17-16(13(33-20)8-32-36(28)29)34-21(35-17)14-11(7-31-21)3-1-4-12(14)30-6-2-5-27/h1,3-4,9-10,13,16-17,20,27H,2,5-8H2,(H2,22,23,24)/q-1/t13-,16-,17-,20-,21+/m1/s1
Definition date:2013-01-21
Last modified:2013-04-12
Release date:2013-04-17
Identifier:[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
1LC
1LC
Name:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
Formula:C18 H14 N4 O2
SMILES:N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
InChi:InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
Definition date:2013-03-18
Last modified:2013-04-05
Release date:2013-04-10
Identifier:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
0U0
0U0
Name:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
Formula:C18 H15 N11
SMILES:n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
InChi:InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)
Definition date:2012-06-12
Last modified:2013-04-05
Release date:2013-04-10
Identifier:3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
647
647
Name:5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:C21 H17 F3 N4
SMILES:FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cccnc3nc4
InChi:InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
Definition date:2012-11-12
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
64M
64M
Name:5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:C22 H19 F3 N4 O
SMILES:FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
InChi:InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
Definition date:2012-11-12
Last modified:2013-03-22
Release date:2013-03-27
Identifier:5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
X7A
X7A
Name:[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:C13 H28 B N2 O5
SMILES:O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
Definition date:2012-11-16
Last modified:2013-03-15
Release date:2013-03-20
Identifier:[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
X8A
X8A
Name:[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:C14 H30 B N2 O5
SMILES:O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
Definition date:2012-11-16
Last modified:2013-03-15
Release date:2013-03-20
Identifier:[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
1JX
1JX
Name:(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:C8 H9 N3 O
SMILES:O=C2Nc1ncccc1NC2C
InChi:InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1
Definition date:2013-02-21
Last modified:2013-03-15
Release date:2013-03-20
Identifier:(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
1EC
1EC
Name:[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
Formula:C9 H21 B N O6
SMILES:O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
InChi:InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
Definition date:2013-01-02
Last modified:2013-03-15
Release date:2013-03-20
Identifier:[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
1EE
1EE
Name:[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:C13 H28 B N2 O6
SMILES:O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
InChi:InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
Definition date:2013-01-02
Last modified:2013-03-15
Release date:2013-03-20
Identifier:[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
0LD
0LD
Name:(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C20 H20 N5 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
InChi:InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)
Definition date:2012-08-16
Last modified:2013-03-15
Release date:2013-03-20
Identifier:(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
I5R
I5R
Name:(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:C16 H14 N4 O
SMILES:O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
InChi:InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
Definition date:2013-02-25
Last modified:2013-03-15
Release date:2013-03-20
Identifier:(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
PHO
PHO
Name:PHEOPHYTIN A
Formula:C55 H74 N4 O5
SMILES:O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C=C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(=C5C)CC)C)C6C
InChi:InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
Definition date:1999-07-08
Last modified:2013-03-11
Identifier:methyl (3S,4S,21R)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylate
VEK
VEK
Name:6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
Formula:C19 H21 Br N8 O
SMILES:Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5
InChi:InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
Definition date:2012-07-02
Last modified:2013-03-08
Release date:2013-03-13
Identifier:6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
W19
W19
Name:4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula:C25 H22 Cl N5 O3 S
SMILES:O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
InChi:InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)
Definition date:2012-12-19
Last modified:2013-03-01
Release date:2013-03-06
Identifier:4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
W32
W32
Name:4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula:C25 H23 Cl F3 N5 O4 S
SMILES:FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(C(=O)NCCS(=O)(=O)C)CCN2)ccc4
InChi:InChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
Definition date:2012-12-19
Last modified:2013-03-01
Release date:2013-03-06
Identifier:4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
0KF
0KF
Name:N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
Formula:C22 H21 N7 O3
SMILES:O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
InChi:InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
Definition date:2012-02-02
Last modified:2013-03-01
Release date:2013-03-06
Identifier:N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
LGE
LGE
Name:methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
Formula:C18 H17 Cl2 N3 O3
SMILES:Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CC(=O)OC)C)CN)c(Cl)c3
InChi:InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3
Definition date:2010-12-21
Last modified:2013-02-19
Identifier:methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetate
1A0
1A0
Name:(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
Formula:C19 H19 Cl N8 S
SMILES:Clc2c1c(nc(nc1nc2CC)Sc3cc4nccnc4nc3)N5CCC(N)C5
InChi:InChI=1S/C19H19ClN8S/c1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-6-3-10(21)9-28)29-11-7-13-16(24-8-11)23-5-4-22-13/h4-5,7-8,10H,2-3,6,9,21H2,1H3,(H,25,26,27)/t10-/m1/s1
Definition date:2012-11-13
Last modified:2013-02-08
Release date:2013-02-08
Identifier:(3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CJC
CJC
Name:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
Formula:C19 H19 Cl N8 O S
SMILES:O=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cnc5N=C4
InChi:InChI=1S/C19H19ClN8OS/c1-2-11-15(20)14-17(25-11)26-19(27-18(14)28-4-3-9(21)8-28)30-10-5-12-16(22-6-10)23-7-13(29)24-12/h5-7,9H,2-4,8,21H2,1H3,(H,24,29)(H,25,26,27)/t9-/m1/s1
Definition date:2012-08-21
Last modified:2013-02-08
Release date:2013-02-08
Identifier:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
0M2
0M2
Name:(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
Formula:C19 H20 N2 O
SMILES:OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
InChi:InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1
Definition date:2012-08-16
Last modified:2013-02-08
Release date:2013-02-08
Identifier:(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
VZV
VZV
Name:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
Formula:C29 H32 Cl2 N4 O2 S
SMILES:O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
InChi:InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
Definition date:2012-10-22
Last modified:2013-02-01
Release date:2013-02-01
Identifier:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
0RS
0RS
Name:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Formula:C28 H27 N7 O
SMILES:O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
InChi:InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
Definition date:2012-05-07
Last modified:2013-02-01
Release date:2013-02-01
Identifier:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
K3G
K3G
Name:Phosphomolybdate keggin
Formula:Mo12 O40 P
SMILES:O=[Mo]123O[Mo]45(=O)O[Mo]6(=O)(O1)O[Mo]78(=O)O[Mo]9%10(=O)(O[P+]%11%12O[Mo]%13%14(=O)(O2)O[Mo](=O)(O3)(O[Mo]%15(=O)(O[Mo]%16(=O)(O[Mo](=O)(O4)(O%13)O[Mo](=O)(O%11)(O5)(O7)O[Mo](=O)(O%12)(O%16)(O%15)O8)O%14)O9)O%10)O6
InChi:InChI=1S/12Mo.HO4P.12H2O.24O/c
Definition date:2012-07-12
Last modified:2013-02-01
Release date:2013-02-01

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