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74W
74W
Name:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea
Formula:C18 H18 Cl F3 N4 O4 S
SMILES:FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
InChi:InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
Synonyms:(THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE
Definition date:2012-10-24
Last modified:2021-03-01
Release date:2013-07-24
Identifier:5'-({[4-chloro-3-(trifluoromethyl)phenyl]carbamothioyl}amino)-2',5'-dideoxy-3,4-dihydrothymidine
6EU
6EU
Name:resiniferatoxin
Formula:C37 H40 O9
SMILES:COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O
InChi:InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Synonyms:RTX
Definition date:2016-03-23
Last modified:2021-03-01
Release date:2016-05-25
Identifier:[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
6FE
6FE
Name:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
Formula:C24 H28 N2 O
SMILES:COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
InChi:InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1
Synonyms:MALACHITE GREEN DERIVATIVE MG-2P
Definition date:2015-07-27
Last modified:2021-03-01
Release date:2016-02-03
Identifier:4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
6FP
6FP
Name:2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
Formula:C7 H5 N5 O2
SMILES:O=Cc2nc1c(N=C(N)NC1=O)nc2
InChi:InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)
Synonyms:6-formylpterin
Definition date:2012-09-04
Last modified:2021-03-01
Release date:2012-10-12
Identifier:2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
6G4
6G4
Name:4-oxononanoyl lysine
Formula:C15 H28 N2 O4
SMILES:CCCCCC(=O)CCC(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C15H28N2O4/c1-2-3-4-7-12(18)9-10-14(19)17-11-6-5-8-13(16)15(20)21/h13H,2-11,16H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1
Synonyms:Nepsilon
Definition date:2016-05-12
Last modified:2021-03-01
Release date:2017-05-03
Identifier:(2~{S})-2-azanyl-6-(4-oxidanylidenenonanoylamino)hexanoic acid
6GY
6GY
Name:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
Formula:C29 H39 Cl N7 O2 P
SMILES:c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
InChi:InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
Synonyms:Brigatinib
Definition date:2016-04-07
Last modified:2021-03-01
Release date:2016-05-25
Identifier:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
6HS
6HS
Name:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Formula:C19 H36 N4 O8
SMILES:O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
InChi:InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:6'-hydroxysisomicin
Definition date:2012-09-03
Last modified:2021-03-01
Release date:2013-04-03
Identifier:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
6JR
6JR
Name:3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
Formula:C18 H16 N5 O7 P
SMILES:n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O
InChi:InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1
Synonyms:PET-cGMP
Definition date:2016-04-19
Last modified:2021-03-01
Release date:2017-08-09
Identifier:3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
6L4
6L4
Name:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Formula:C17 H15 Cl N6 O2
SMILES:Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
InChi:InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)
Synonyms:N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
Definition date:2016-04-26
Last modified:2021-03-01
Release date:2017-02-15
Identifier:~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
6LD
6LD
Name:Sacubitrilat
Formula:C22 H25 N O5
SMILES:c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1)c2ccccc2
InChi:InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1
Synonyms:LBQ657
Definition date:2016-04-29
Last modified:2021-03-01
Release date:2016-06-15
Identifier:(2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpentanoic acid
6O2
6O2
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
Formula:C18 H18 N6 O6 S
SMILES:N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23
InChi:InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1
Synonyms:ABPA3
Definition date:2016-05-30
Last modified:2021-03-01
Release date:2017-06-14
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
6OJ
6OJ
Name:7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one
Formula:C12 H10 Cl2 N2 O
SMILES:Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C
InChi:InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)
Synonyms:Dihydro-Bauerine C
Definition date:2012-05-03
Last modified:2021-03-01
Identifier:7,8-dichloro-9-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one
6PH
6PH
Name:(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
Formula:C31 H61 O8 P
SMILES:O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
Synonyms:PHOSPHATIDIC ACID
Definition date:2008-04-30
Last modified:2021-03-01
Identifier:(1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate
6QC
6QC
Name:~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
Formula:C21 H36 N3 O5 P
SMILES:CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
InChi:InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1
Synonyms:JC148
Definition date:2016-05-23
Last modified:2021-03-01
Release date:2016-12-21
Identifier:~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
6QD
6QD
Name:5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid
Formula:C10 H15 N4 O4 P
SMILES:O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12
InChi:InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
Synonyms:9-[5-(phosphonoheptyl]hypoxanthine
Definition date:2016-05-23
Last modified:2021-03-01
Release date:2016-11-09
Identifier:5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid
6RH
6RH
Name:4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid
Formula:C9 H13 N4 O4 P
SMILES:O[P](O)(=O)CCCCn1cnc2C(=O)NC=Nc12
InChi:InChI=1S/C9H13N4O4P/c14-9-7-8(10-5-11-9)13(6-12-7)3-1-2-4-18(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
Synonyms:9-(4-(phosphonobutil)hypoxanthine
Definition date:2016-06-02
Last modified:2021-03-01
Release date:2016-11-09
Identifier:4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid
HL0
HL0
Name:N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Formula:C14 H25 N O3
SMILES:O=C1OCCC1NC(=O)CCCCCCCCC
InChi:InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Synonyms:N-decanoyl-L-homoserine lactone
Definition date:2011-02-15
Last modified:2021-03-01
Identifier:N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
HLW
HLW
Name:3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Formula:C18 H20 Cl N5
SMILES:Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
Synonyms:N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
Definition date:2014-10-21
Last modified:2021-03-01
Release date:2014-12-24
Identifier:3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
HM6
HM6
Name:4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
Formula:C10 H8 N4 O5
SMILES:O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O
InChi:InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19)
Synonyms:HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID
Definition date:2012-09-13
Last modified:2021-03-01
Release date:2012-11-09
Identifier:4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid
HMD
HMD
Name:4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
Formula:C11 H10 Br N5 O2
SMILES:O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
InChi:InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
Synonyms:HYMENIALDISINE
Definition date:1999-12-16
Last modified:2021-03-01
Identifier:(3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one
HMG
HMG
Name:3-HYDROXY-3-METHYLGLUTARYL-COENZYME A
Formula:C27 H39 N7 O20 P3 S
SMILES:[O-]C(=O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP([O-])([O-])=O
InChi:InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1
Synonyms:(S)-HMG-COA
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl]-9,21-dihydroxy-8,8,21-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oate 3,5-dioxide (non-preferred name)
HMY
HMY
Name:(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione
Formula:C19 H22 O8
SMILES:O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C
InChi:InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1
Synonyms:Hypothemycin
Definition date:2008-02-19
Last modified:2021-03-01
Identifier:(1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione
HNC
HNC
Name:S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine
Formula:C12 H23 N O4 S
SMILES:O=C(O)C(N)CSC(C(O)CCCCC)CC=O
InChi:InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
Synonyms:Cysteine covalently modified with 4-hydroxy-2-nonenal
Definition date:2009-09-17
Last modified:2021-03-01
Identifier:S-[(3S,4R)-4-hydroxy-1-oxononan-3-yl]-L-cysteine
HNF
HNF
Name:7-nitro-9H-fluoren-2-ol
Formula:C13 H9 N O3
SMILES:Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1
InChi:InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
Synonyms:2-hydroxy-7-nitrofluorene
Definition date:2009-03-27
Last modified:2021-03-01
Identifier:7-nitro-9H-fluoren-2-ol
HNJ
HNJ
Name:3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
Formula:C17 H17 N3 O2 S
SMILES:C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
InChi:InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
Synonyms:(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
Definition date:2018-07-16
Last modified:2021-03-01
Release date:2019-02-13
Identifier:3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione

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数据于2024-08-14公开中

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