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J50
J50
Name:8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:C20 H21 Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
InChi:InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2
Definition date:2021-04-09
Last modified:2022-02-11
Release date:2022-02-16
Identifier:8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
J5X
J5X
Name:Gibberellin A9
Formula:C19 H24 O4
SMILES:C[C]12CCC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C(O)=O
InChi:InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
Definition date:2021-04-13
Last modified:2022-02-11
Release date:2022-02-16
J9L
J9L
Name:(5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
Formula:C15 H17 N3 O2
SMILES:CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(C)c23
InChi:InChI=1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m1/s1
Definition date:2021-04-28
Last modified:2022-02-11
Release date:2022-02-16
Identifier:(5~{S})-2-(methylamino)-5-[(1~{R})-1-(4-methyl-1~{H}-indol-3-yl)ethyl]-1,3-oxazol-4-one
1I6
1I6
Name:methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:C25 H28 Cl N O5
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
InChi:InChI=1S/C25H28ClNO5/c1-31-21-5-3-4-19(14-21)17-27-12-10-25(11-13-27,16-18-6-8-20(26)9-7-18)23(29)15-22(28)24(30)32-2/h3-9,14-15,28H,10-13,16-17H2,1-2H3/b22-15-
Definition date:2021-06-01
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
IA3
IA3
Name:methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:C24 H25 Cl F N O4
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
InChi:InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
Definition date:2021-06-01
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
IA5
IA5
Name:methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:C24 H25 Br Cl N O4
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
InChi:InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
Definition date:2021-06-01
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
11I
11I
Name:methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:C25 H28 Cl N O4
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
InChi:InChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-
Definition date:2021-06-01
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
5ZP
5ZP
Name:(3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide
Formula:C31 H33 N5 O2
SMILES:CC(C)[CH](CC(=O)N[CH](C)c1ccccc1)c2oc(nn2)c3cc4c([nH]c5c(cccc45)C6CC6)nc3C
InChi:InChI=1S/C31H33N5O2/c1-17(2)24(16-27(37)32-18(3)20-9-6-5-7-10-20)30-35-36-31(38-30)25-15-26-23-12-8-11-22(21-13-14-21)28(23)34-29(26)33-19(25)4/h5-12,15,17-18,21,24H,13-14,16H2,1-4H3,(H,32,37)(H,33,34)/t18-,24+/m1/s1
Definition date:2021-09-07
Last modified:2022-02-11
Release date:2022-02-16
Identifier:(3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide
I0N
I0N
Name:methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:C24 H26 Cl N O4
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
InChi:InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
Definition date:2021-12-28
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
I27
I27
Name:methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:C24 H25 Cl2 N O4
SMILES:COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
InChi:InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
Definition date:2021-06-01
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl (~{Z})-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
4ON
4ON
Name:5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
Formula:C18 H29 F O2
SMILES:CCCC[CH](F)CCCC[CH](C)Cc1cc(O)cc(O)c1
InChi:InChI=1S/C18H29FO2/c1-3-4-8-16(19)9-6-5-7-14(2)10-15-11-17(20)13-18(21)12-15/h11-14,16,20-21H,3-10H2,1-2H3/t14-,16+/m0/s1
Definition date:2021-08-03
Last modified:2022-02-11
Release date:2022-02-16
Identifier:5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
4PJ
4PJ
Name:2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
Formula:C36 H57 F O4
SMILES:CCCC[CH](F)CCCC[CH](C)Cc1cc(O)c([CH](CCCC)CCCC[CH](C)Cc2cc(O)cc(O)c2)c(O)c1
InChi:InChI=1S/C36H57FO4/c1-5-7-15-30(16-11-9-13-26(3)19-28-21-32(38)25-33(39)22-28)36-34(40)23-29(24-35(36)41)20-27(4)14-10-12-18-31(37)17-8-6-2/h21-27,30-31,38-41H,5-20H2,1-4H3/t26-,27-,30-,31+/m0/s1
Definition date:2021-08-03
Last modified:2022-02-11
Release date:2022-02-16
Identifier:2-[(5~{S},10~{S})-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2~{S},7~{R})-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
67V
67V
Name:methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate
Formula:C17 H16 N2 O2
SMILES:COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C
InChi:InChI=1S/C17H16N2O2/c1-9-13(17(20)21-2)8-14-12-5-3-4-11(10-6-7-10)15(12)19-16(14)18-9/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
Definition date:2021-09-10
Last modified:2022-02-11
Release date:2022-02-16
Identifier:methyl 8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indole-3-carboxylate
6I4
6I4
Name:8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole
Formula:C15 H14 N2
SMILES:Cc1ccc2c([nH]c3c(cccc23)C4CC4)n1
InChi:InChI=1S/C15H14N2/c1-9-5-8-13-12-4-2-3-11(10-6-7-10)14(12)17-15(13)16-9/h2-5,8,10H,6-7H2,1H3,(H,16,17)
Definition date:2021-09-13
Last modified:2022-02-11
Release date:2022-02-16
Identifier:8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indole
AT9
AT9
Name:[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C11 H17 F N5 O13 P3
SMILES:C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
Synonyms:AT-9010
Definition date:2021-03-16
Last modified:2022-02-11
Release date:2022-02-16
Identifier:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
0BF
0BF
Name:8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:C24 H23 Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
InChi:InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2
Definition date:2021-06-08
Last modified:2022-02-11
Release date:2022-02-16
Identifier:8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
7YH
7YH
Name:2-[[(2R)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Formula:C29 H49 Br I N O8 P
SMILES:CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1
InChi:InChI=1S/C29H48BrINO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(33)37-22-27(23-39-41(35,36)38-18-17-32(2,3)4)40-29(34)24-19-25(30)21-26(31)20-24/h19-21,27H,5-18,22-23H2,1-4H3/p+1/t27-/m1/s1
Definition date:2021-11-02
Last modified:2022-02-11
Release date:2022-02-16
Identifier:2-[[(2~{R})-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
JE0
JE0
Name:(5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
Formula:C14 H14 Cl N3 O2
SMILES:CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(Cl)c23
InChi:InChI=1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1
Definition date:2021-05-21
Last modified:2022-02-11
Release date:2022-02-16
Identifier:(5~{S})-5-[(1~{R})-1-(4-chloranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
JE3
JE3
Name:(5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
Formula:C14 H14 F N3 O2
SMILES:CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(F)c23
InChi:InChI=1S/C14H14FN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1
Definition date:2021-05-21
Last modified:2022-02-11
Release date:2022-02-16
Identifier:(5~{S})-5-[(1~{R})-1-(4-fluoranyl-1~{H}-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
JE9
JE9
Name:3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
Formula:C27 H26 F N5 O5
SMILES:CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(c4)C5CC5)c2c1)C(C)=O
InChi:InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)
Definition date:2021-05-26
Last modified:2022-02-11
Release date:2022-02-16
Identifier:[1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-(hydroxymethyl)phenyl]carbamoyl]-3-ethanoyl-indolizin-7-yl] ~{N},~{N}-dimethylcarbamate
8JY
8JY
Name:[2-[[(2~{R})-2-hexanoyloxy-3-[(~{E})-hex-3-enoxy]propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] (2~{E},4~{E})-hepta-2,4-dienoate
Formula:C28 H47 O13 P
SMILES:CCCCCCOC[CH](CO[P](O)(=O)Oc1c(O)c(O)c(O)c(O)c1OC(=O)CCCCCC)OC(=O)CCCCC
InChi:InChI=1S/C28H47O13P/c1-4-7-10-13-16-22(30)40-27-25(33)23(31)24(32)26(34)28(27)41-42(35,36)38-19-20(18-37-17-14-11-8-5-2)39-21(29)15-12-9-6-3/h20,31-34H,4-19H2,1-3H3,(H,35,36)/t20-/m1/s1
Definition date:2021-12-20
Last modified:2022-02-11
Release date:2022-02-16
Identifier:[2-[[(2~{R})-2-hexanoyloxy-3-hexoxy-propoxy]-oxidanyl-phosphoryl]oxy-3,4,5,6-tetrakis(oxidanyl)phenyl] heptanoate
NY9
NY9
Name:N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
Formula:C23 H28 N4 O3
SMILES:CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C
InChi:InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)
Definition date:2021-08-17
Last modified:2022-02-11
Release date:2022-02-16
Identifier:N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
X4Z
X4Z
Name:(3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
Formula:C25 H28 N8 O S
SMILES:O=C(NC(c1ccccc1)CN(C)C)N5C(C=4N=NC(=Nc3nc(nc2c3scc2)C)C=4C5)(C)C
InChi:InChI=1S/C25H28N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)/b29-22+/t19-/m1/s1
Synonyms:PF-0375830
Definition date:2010-02-03
Last modified:2022-02-08
Identifier:(3E)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide
TDP
TDP
Name:THIAMIN DIPHOSPHATE
Formula:C12 H18 N4 O7 P2 S
SMILES:Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
InChi:InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
Definition date:1999-07-08
Last modified:2022-02-08
Identifier:[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
TNY
TNY
Name:(2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
Formula:C12 H22 N2 O8
SMILES:O=C(O)C(N)C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C
InChi:InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1
Definition date:2009-07-25
Last modified:2022-02-08
Identifier:(2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)

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