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67R
67R
Name:5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:C17 H15 Cl F N5 O3 S2
SMILES:c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
InChi:InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
Definition date:2016-02-15
Last modified:2016-09-16
Release date:2016-09-21
Identifier:5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
6CO
6CO
Name:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
Formula:C40 H37 Fe N4 O4
SMILES:c1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC4=N3C(C(=C4C=C)C)=Cc6n5c(c(c6C=C)C)C=C9N7=C(C=8)C(CCC(O)=O)=C9C)C
InChi:InChI=1S/C34H34N4O4.C6H5.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:2016-03-14
Last modified:2016-09-16
Release date:2016-09-21
Identifier:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
6CQ
6CQ
Name:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
Formula:C41 H39 Fe N4 O4
SMILES:c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
InChi:InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:2016-03-14
Last modified:2016-09-16
Release date:2016-09-21
Identifier:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
6KK
6KK
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Formula:C32 H48 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC
InChi:InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1
Definition date:2016-04-22
Last modified:2016-09-16
Release date:2016-09-21
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KQ
6KQ
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Formula:C35 H46 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC
InChi:InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1
Definition date:2016-04-22
Last modified:2016-09-16
Release date:2016-09-21
Identifier:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KR
6KR
Name:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
Formula:C33 H50 N2 O8 S
SMILES:O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
InChi:InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1
Definition date:2016-04-22
Last modified:2016-09-16
Release date:2016-09-21
Identifier:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6ND
6ND
Name:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:C18 H17 F2 N5 O3 S2
SMILES:c2(c(nc(C(NCc1cnc(s1)C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O
InChi:InChI=1S/C18H17F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-6,8,24H,7,9H2,1-2H3,(H,23,26)
Definition date:2016-05-10
Last modified:2016-09-16
Release date:2016-09-21
Identifier:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
6OQ
6OQ
Name:2-ethyl-1,2-dihydro-1,2-azaborinine
Formula:C6 H10 B N
SMILES:CCB1NC=CC=C1
InChi:InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3
Definition date:2016-05-13
Last modified:2016-09-16
Release date:2016-09-21
Identifier:2-ethyl-1,2-dihydro-1,2-azaborinine
6QH
6QH
Name:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
Formula:C16 H16 Cl N5 O3
SMILES:COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
InChi:InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
Definition date:2016-05-24
Last modified:2016-09-16
Release date:2016-09-21
Identifier:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
6SU
6SU
Name:methyl 3-(methylsulfonylamino)benzoate
Formula:C9 H11 N O4 S
SMILES:COC(=O)c1cccc(N[S](C)(=O)=O)c1
InChi:InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3
Definition date:2016-06-15
Last modified:2016-09-16
Release date:2016-09-21
Identifier:methyl 3-(methylsulfonylamino)benzoate
6U5
6U5
Name:~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
Formula:C12 H17 N3 O2 S
SMILES:CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1
InChi:InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3
Definition date:2016-06-24
Last modified:2016-09-16
Release date:2016-09-21
Identifier:~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
6XR
6XR
Name:(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Formula:C13 H10 N2 O3 S2
SMILES:OC(=O)[CH]1CSC(=N1)c2csc(n2)c3ccccc3O
InChi:InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1
Definition date:2016-07-19
Last modified:2016-09-16
Release date:2016-09-21
Identifier:(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
6Y4
6Y4
Name:[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
Formula:C21 H22 F3 N5 O3 S
SMILES:CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
InChi:InChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1
Definition date:2016-07-21
Last modified:2016-09-16
Release date:2016-09-21
Identifier:[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
6Y8
6Y8
Name:(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
Formula:C20 H22 F N5 O3 S
SMILES:COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O
InChi:InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1
Definition date:2016-07-22
Last modified:2016-09-16
Release date:2016-09-21
Identifier:(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
71P
71P
Name:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
Formula:C22 H25 N O5 S
SMILES:COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
InChi:InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
Definition date:2016-08-12
Last modified:2016-09-16
Release date:2016-09-21
Identifier:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
75H
75H
Name:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:C31 H29 F N4 O5
SMILES:COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
InChi:InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
Definition date:2016-08-29
Last modified:2016-09-16
Release date:2016-09-21
Identifier:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
767
767
Name:N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine
Formula:C17 H27 N5 O2
SMILES:COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC
InChi:InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20)
Definition date:2016-06-17
Last modified:2016-09-16
Release date:2016-09-21
Identifier:~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine
8DT
8DT
Name:5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
Formula:C14 H20 N3 O9 P
SMILES:CC(=O)NCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C14H20N3O9P/c1-8(18)15-4-2-3-9-6-17(14(21)16-13(9)20)12-5-10(19)11(26-12)7-25-27(22,23)24/h2-3,6,10-12,19H,4-5,7H2,1H3,(H,15,18)(H,16,20,21)(H2,22,23,24)/b3-2+/t10-,11+,12+/m0/s1
Definition date:2016-09-12
Last modified:2016-09-16
Release date:2016-09-21
Identifier:[(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-acetamidoprop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
X28
X28
Name:3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
Formula:C23 H21 N O3
SMILES:NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3
InChi:InChI=1S/C23H21NO3/c24-23(27)20-11-9-18(13-16-5-2-1-3-6-16)15-21(20)19-8-4-7-17(14-19)10-12-22(25)26/h1-9,11,14-15H,10,12-13H2,(H2,24,27)(H,25,26)
Definition date:2016-04-29
Last modified:2016-09-09
Release date:2016-09-14
Identifier:3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]propanoic acid
RAX
RAX
Name:dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium
Formula:C13 H20 Cl2 N3 P Ru
SMILES:Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4
InChi:InChI=1S/C7H8.C6H12N3P.2ClH.Ru/c1-7-5-3-2-4-6-7
Definition date:2015-09-18
Last modified:2016-09-09
Release date:2016-09-14
GN2
GN2
Name:(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
Formula:C25 H23 Cl N2 O3 S2
SMILES:OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
InChi:InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1
Definition date:2016-07-28
Last modified:2016-09-09
Release date:2016-09-14
Identifier:(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
4W1
4W1
Name:1-benzothiophen-3-ylmethanol
Formula:C9 H8 O S
SMILES:c1c2c(ccc1)c(cs2)CO
InChi:InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
Definition date:2015-06-09
Last modified:2016-09-09
Release date:2016-09-14
Identifier:1-benzothiophen-3-ylmethanol
5A8
5A8
Name:5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Formula:C22 H24 N10 O4 S
SMILES:c5nc4n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc3c2c(cccc2)nc3)=O)nc4c(n5)N
InChi:InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1
Definition date:2015-08-31
Last modified:2016-09-09
Release date:2016-09-14
Identifier:5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
5A9
5A9
Name:5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
Formula:C20 H22 Br N9 O4 S
SMILES:c13c(c(N)ncn1)nc(SCC(NCCc2cc(Br)ccc2)=O)n3C4OC(C(C4O)O)CN=[N+]=[N-]
InChi:InChI=1S/C20H22BrN9O4S/c21-11-3-1-2-10(6-11)4-5-24-13(31)8-35-20-28-14-17(22)25-9-26-18(14)30(20)19-16(33)15(32)12(34-19)7-27-29-23/h1-3,6,9,12,15-16,19,32-33H,4-5,7-8H2,(H,24,31)(H2,22,25,26)/t12-,15-,16-,19-/m1/s1
Definition date:2015-08-31
Last modified:2016-09-09
Release date:2016-09-14
Identifier:5'-azido-8-[(2-{[2-(3-bromophenyl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
5AG
5AG
Name:5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
Formula:C22 H23 N9 O4 S
SMILES:c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N
InChi:InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
Definition date:2015-08-31
Last modified:2016-09-09
Release date:2016-09-14
Identifier:5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

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