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FMH
FMH
Name:4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
Formula:C10 H9 Cl N2 O2 S Se
SMILES:N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2
InChi:InChI=1S/C10H9ClN2O2SSe/c11-5-9-6-13-10(17-9)7-1-3-8(4-2-7)16(12,14)15/h1-4,6H,5H2,(H2,12,14,15)
Definition date:2018-07-20
Last modified:2019-07-12
Release date:2019-07-17
Identifier:4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
D2U
D2U
Name:(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
Formula:C36 H35 N3 O4
SMILES:CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
InChi:InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
Definition date:2019-06-07
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
D4L
D4L
Name:2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Formula:C25 H29 N7 O
SMILES:Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5)n4n3)N6CCCC6
InChi:InChI=1S/C25H29N7O/c1-16-5-6-19-20(13-16)28-25(17(2)26-19)21-14-23-29-22(31-9-3-4-10-31)15-24(32(23)30-21)27-18-7-11-33-12-8-18/h5-6,13-15,18,27H,3-4,7-12H2,1-2H3
Definition date:2019-06-25
Last modified:2019-07-12
Release date:2019-07-17
Identifier:2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
JC5
JC5
Name:[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
Formula:C20 H27 N3 O2
SMILES:COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2
InChi:InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
Definition date:2019-02-14
Last modified:2019-07-12
Release date:2019-07-17
Identifier:[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
B0L
B0L
Name:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
Formula:C22 H25 N O3
SMILES:c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
InChi:InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1
Definition date:2018-12-21
Last modified:2019-07-12
Release date:2019-07-17
Identifier:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
B0O
B0O
Name:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
Formula:C22 H25 N O2
SMILES:C2(=O)C=1C4C(C(C=CC)OC=1C(=CN2)c3ccccc3)CCCC4C
InChi:InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1
Definition date:2018-12-21
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
B3O
B3O
Name:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
Formula:C22 H25 N O2
SMILES:C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
InChi:InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1
Definition date:2019-01-10
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
OGJ
OGJ
Name:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
Formula:C28 H28 F N O4
SMILES:C4(c2ccc(OCCN1CC(C1)CF)cc2)Oc3ccc(cc3C(=C4c5cccc(c5)O)C)O
InChi:InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
Definition date:2019-06-24
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
K9T
K9T
Name:2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
Formula:C21 H23 N4 O7 P S2
SMILES:CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
InChi:InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
Definition date:2019-05-08
Last modified:2019-07-12
Release date:2019-07-17
Identifier:2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
KA2
KA2
Name:2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
Formula:C21 H22 N4 O4 S2
SMILES:CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChi:InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
Definition date:2019-05-08
Last modified:2019-07-12
Release date:2019-07-17
Identifier:2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
O5A
O5A
Name:trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Formula:C27 H25 F8 N O5 S
SMILES:c1c(C(C(F)(F)F)(F)C(F)(F)F)ccc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C27H25F8NO5S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-36(15-24)22(37)16-1-3-17(4-2-16)23(38)39)18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35/h5-12,16-17H,1-4,13-15H2,(H,38,39)/t16-,17-,24-/m0/s1
Definition date:2019-06-11
Last modified:2019-07-12
Release date:2019-07-17
Identifier:trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
ODY
ODY
Name:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
Formula:C28 H28 F N O4
SMILES:C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
InChi:InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
Definition date:2019-06-21
Last modified:2019-07-12
Release date:2019-07-17
Identifier:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
HKM
HKM
Name:2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
Formula:C16 H12 N4 O S
SMILES:c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3
InChi:InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)
Definition date:2018-07-09
Last modified:2019-07-05
Release date:2019-07-10
Identifier:2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
HL7
HL7
Name:(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
Formula:C37 H47 N5 O4 S
SMILES:O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5ccc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C
InChi:InChI=1S/C37H47N5O4S/c1-38-36(43)46-35-9-5-8-34(35)37(26-40(2)25-28-6-3-4-7-33(28)37)29-16-20-41(21-17-29)22-27-23-42(24-27)30-10-12-31(13-11-30)47(44,45)32-14-18-39-19-15-32/h3-4,6-7,10-15,18-19,27,29,34-35H,5,8-9,16-17,20-26H2,1-2H3,(H,38,43)/t34-,35-,37-/m0/s1
Definition date:2018-07-10
Last modified:2019-07-05
Release date:2019-07-10
Identifier:(1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
HRK
HRK
Name:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
Formula:C20 H27 N3 O9 S
SMILES:OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccccc4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C20H27N3O9S/c24-7-11-14(26)13(23-6-10(21-22-23)9-4-2-1-3-5-9)16(28)19(31-11)33-20-18(30)17(29)15(27)12(8-25)32-20/h1-6,11-20,24-30H,7-8H2/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+/m1/s1
Definition date:2019-02-01
Last modified:2019-07-05
Release date:2019-07-10
Identifier:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
VOV
VOV
Name:harderoheme (III)
Formula:C35 H34 Fe N4 O6
SMILES:CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
InChi:InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25
Definition date:2018-03-12
Last modified:2019-07-05
Release date:2019-07-10
G5E
G5E
Name:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
Formula:C14 H10 F N3 O2 S
SMILES:Oc1ccc(c(O)c1)C2=NNC(=S)N2c3ccccc3F
InChi:InChI=1S/C14H10FN3O2S/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
Definition date:2018-08-29
Last modified:2019-07-05
Release date:2019-07-10
Identifier:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
G8K
G8K
Name:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
Formula:C21 H19 N3 O4
SMILES:COc1c(OC)cc(cc1OC)C(=O)c2cnc(n2)c3c4c(ccc3)ncc4
InChi:InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-5-4-6-15-13(14)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)
Definition date:2018-01-24
Last modified:2019-07-05
Release date:2019-07-10
Identifier:[2-(1H-indol-4-yl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
9RF
9RF
Name:{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
Formula:C19 H15 F3 N2 O3 S2
SMILES:c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
InChi:InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
Definition date:2018-06-29
Last modified:2019-07-05
Release date:2019-07-10
Identifier:{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
J3Q
J3Q
Name:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:C21 H20 F3 N3 O4 S
SMILES:Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)cc1
InChi:InChI=1S/C21H20F3N3O4S/c1-10-2-4-12(5-3-10)32-21-20(30)18(19(29)16(9-28)31-21)27-8-15(25-26-27)11-6-13(22)17(24)14(23)7-11/h2-8,16,18-21,28-30H,9H2,1H3/t16-,18+,19+,20-,21+/m1/s1
Definition date:2019-02-01
Last modified:2019-07-05
Release date:2019-07-10
Identifier:(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
FFZ
FFZ
Name:3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE
Formula:C28 H29 N3 O3
SMILES:COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4
InChi:InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1
Definition date:2018-06-27
Last modified:2019-07-05
Release date:2019-07-10
Identifier:N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide
KUM
KUM
Name:[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
Formula:C21 H19 N3 O4
SMILES:c1(c(c(OC)cc(c1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC
InChi:InChI=1S/C21H19N3O4/c1-26-17-8-12(9-18(27-2)20(17)28-3)19(25)16-11-23-21(24-16)14-10-22-15-7-5-4-6-13(14)15/h4-11,22H,1-3H3,(H,23,24)
Definition date:2018-01-17
Last modified:2019-07-05
Release date:2019-07-10
Identifier:[2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
H4H
H4H
Name:(1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
Formula:C15 H15 Cl N2 O3 S
SMILES:Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3
InChi:InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1
Definition date:2018-11-15
Last modified:2019-07-05
Release date:2019-07-10
Identifier:(1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
H4T
H4T
Name:6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
Formula:C14 H15 Cl2 N O2
SMILES:Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2
InChi:InChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2
Definition date:2018-11-16
Last modified:2019-07-05
Release date:2019-07-10
Identifier:6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
H5B
H5B
Name:4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
Formula:C11 H7 Br O3
SMILES:OC(=O)c1cc(Br)c2ccccc2c1O
InChi:InChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)
Definition date:2018-11-16
Last modified:2019-07-05
Release date:2019-07-10
Identifier:4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid

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